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Structure of PDB 1q19 Chain D Binding Site BS01

Receptor Information >1q19 Chain D (length=500) Species: 554 (Pectobacterium carotovorum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SNSFCVVYKGSDTDINNIQRDFDGKGEALSNGYLFIEQNGHYQKCEMERG TAYLIGSLYNRTFLIGLAGVWEGEAYLANDAELLALLFTRLGANALALAE GDFCFFIDEPNGELTVITESRGFSPVHVVQGKKAWMTNSLKLVTAAEGEG ALWFEEEALVCQSLMRADTYTPVKNAQRLKPGAVHVLTHDSEGYSFVESR TLTTPASNQLLALPREPLLALIDRYLNAPLEDLAPRFDTVGIPLSGGLDS SLVTALASRHFKKLNTYSIGTELSNEFEFSQQVADALGTHHQMKILSETE VINGIIESIYYNEIFDGLSAEIQSGLFNVYRQAQGQVSCMLTGYGSDLLF GGILKPGAQYDNPNQLLAEQVYRTRWTGEFATHGASCYGIDIRHPFWSHS LISLCHALHPDYKIFDNEVKNILREYADSLQLLPKDIVWRKKIGIHEGSS VNQAFANVLGSTVDNYQTKSRFTYRVYQAFLRGRLSITDVTPSQLKDLIK

Ligand information Ligand ID APC InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O Formula C11 H18 N5 O12 P3 Name DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL132722 DrugBank DB02596 ZINC ZINC000008295117 PDB chain 1q19 Chain D Residue 505 [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 1q19 Crystal Structure of Carbapenam Synthetase (CarA) Resolution 2.4 Å Binding residue (original residue number in PDB) P244 L245 S246 G248 D250 S251 S269 I270 T343 G344 D348 K443 I444 G445 I446 Binding residue (residue number reindexed from 1) P243 L244 S245 G247 D249 S250 S268 I269 T342 G343 D347 K442 I443 G444 I445 Annotation score 3

Enzymatic activity Catalytic site (original residue number in PDB) G57 L319 E322 Y345 E380 K443 Catalytic site (residue number reindexed from 1) G56 L318 E321 Y344 E379 K442 Enzyme Commision number 6.3.3.6: carbapenam-3-carboxylate synthase.

Gene Ontology Molecular Function GO:0004066 asparagine synthase (glutamine-hydrolyzing) activity GO:0005524 ATP binding GO:0016874 ligase activity

	Biological Process
GO:0006529	asparagine biosynthetic process
GO:0017000	antibiotic biosynthetic process

	Cellular Component
GO:0005829	cytosol

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