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Structure of PDB 1b5t Chain B Binding Site BS01

Receptor Information >1b5t Chain B (length=274) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTH SIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDL PPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKR KVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAK KFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKD FHFYTLNRAEMSYAICHTLGVRPA

Ligand information Ligand ID FAD InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-N SMILES Software SMILES CACTVS 3.341 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O OpenEye OEToolkits 1.5.0 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O CACTVS 3.341 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C ACDLabs 10.04 O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C Formula C27 H33 N9 O15 P2 Name FLAVIN-ADENINE DINUCLEOTIDE ChEMBL CHEMBL1232653 DrugBank DB03147 ZINC ZINC000008215434 PDB chain 1b5t Chain B Residue 396 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1b5t The structure and properties of methylenetetrahydrofolate reductase from Escherichia coli suggest how folate ameliorates human hyperhomocysteinemia. Resolution 2.5 Å Binding residue (original residue number in PDB) Y60 H88 L117 R118 G119 D120 Y131 A132 A150 Y152 H156 A159 D165 N168 K172 Binding residue (residue number reindexed from 1) Y39 H67 L96 R97 G98 D99 Y110 A111 A129 Y131 H135 A138 D144 N147 K151 Annotation score 2

Enzymatic activity Catalytic site (original residue number in PDB) S26 E28 D120 F223 H273 Catalytic site (residue number reindexed from 1) S5 E7 D99 F202 H252 Enzyme Commision number 1.5.1.54: methylenetetrahydrofolate reductase (NADH).

Gene Ontology Molecular Function GO:0004489 methylenetetrahydrofolate reductase (NAD(P)H) activity GO:0016491 oxidoreductase activity GO:0051087 protein-folding chaperone binding GO:0071949 FAD binding GO:0106312 methylenetetrahydrofolate reductase (NADH) activity

	Biological Process
GO:0006555	methionine metabolic process
GO:0009086	methionine biosynthetic process
GO:0035999	tetrahydrofolate interconversion

	Cellular Component
GO:0005829	cytosol
GO:0032991	protein-containing complex

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