FMO DATABASE

FMODB ID: KQ7G3

Calculation Name: 6OVK-B-Xray547

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid

Ligand 3-letter code: TLA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OVK

Chain ID: B

ChEMBL ID:

UniProt ID: A0A084

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	81
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-430856.755051
FMO2-HF: Nuclear repulsion	403090.368389
FMO2-HF: Total energy	-27766.386662
FMO2-MP2: Total energy	-27849.260818

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:48:SER)

Summations of interaction energy for fragment #1(A:48:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-180.677	-172.903	25.377	-16.567	-16.583	-0.159

Interaction energy analysis for fragmet #1(A:48:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.739 / q_NPA : 0.856

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	50	GLN	0	-0.027	-0.024	1.838	-18.165	-18.532	8.188	-4.691	-3.130	-0.057
4	A	51	ALA	0	0.026	0.020	4.688	2.976	3.084	-0.001	-0.015	-0.092	0.000
48	A	95	ASP	-1	-0.825	-0.898	2.012	-67.122	-66.033	1.273	-0.985	-1.377	-0.001
49	A	96	ILE	0	-0.023	-0.013	2.051	7.952	8.926	3.308	-1.581	-2.701	0.002
50	A	97	ASP	-1	-0.801	-0.913	1.878	-120.675	-116.278	12.480	-8.721	-8.155	-0.103
51	A	98	GLN	0	-0.042	-0.031	4.301	12.571	12.792	0.002	-0.045	-0.178	0.000
66	A	113	ARG	1	0.875	0.915	3.824	40.106	40.305	0.002	-0.060	-0.141	0.000
72	A	119	TYR	0	0.018	-0.002	2.938	-4.370	-3.217	0.125	-0.469	-0.809	0.000
5	A	52	ASP	-1	-0.820	-0.871	7.485	-23.793	-23.793	0.000	0.000	0.000	0.000
6	A	53	PHE	0	-0.013	-0.015	6.688	0.332	0.332	0.000	0.000	0.000	0.000
7	A	54	ASP	-1	-0.898	-0.951	12.284	-15.030	-15.030	0.000	0.000	0.000	0.000
8	A	55	ILE	0	-0.054	0.001	12.439	0.629	0.629	0.000	0.000	0.000	0.000
9	A	56	PRO	0	0.050	0.020	16.519	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	57	ALA	0	0.009	0.009	19.373	-0.380	-0.380	0.000	0.000	0.000	0.000
11	A	58	GLY	0	-0.001	-0.003	21.332	0.569	0.569	0.000	0.000	0.000	0.000
12	A	59	PRO	0	-0.006	-0.018	21.877	-0.368	-0.368	0.000	0.000	0.000	0.000
13	A	60	LEU	0	0.032	0.015	16.235	-0.282	-0.282	0.000	0.000	0.000	0.000
14	A	61	ALA	0	0.028	0.020	18.131	-0.683	-0.683	0.000	0.000	0.000	0.000
15	A	62	PRO	0	-0.003	-0.008	18.712	-0.465	-0.465	0.000	0.000	0.000	0.000
16	A	63	ALA	0	0.043	0.027	16.867	-0.448	-0.448	0.000	0.000	0.000	0.000
17	A	64	LEU	0	0.017	0.005	13.292	-1.182	-1.182	0.000	0.000	0.000	0.000
18	A	65	ALA	0	0.015	0.013	14.060	-1.003	-1.003	0.000	0.000	0.000	0.000
19	A	66	HIS	0	-0.035	-0.010	15.537	-0.622	-0.622	0.000	0.000	0.000	0.000
20	A	67	PHE	0	0.048	0.021	6.678	-0.583	-0.583	0.000	0.000	0.000	0.000
21	A	68	GLY	0	0.000	-0.009	10.509	-1.692	-1.692	0.000	0.000	0.000	0.000
22	A	69	GLN	0	-0.068	-0.041	11.353	-0.293	-0.293	0.000	0.000	0.000	0.000
23	A	70	SER	0	-0.032	-0.015	11.249	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	71	ALA	0	-0.025	-0.015	6.479	-1.188	-1.188	0.000	0.000	0.000	0.000
25	A	72	HIS	0	-0.054	-0.020	7.676	-0.843	-0.843	0.000	0.000	0.000	0.000
26	A	73	ILE	0	-0.039	-0.010	6.091	-0.753	-0.753	0.000	0.000	0.000	0.000
27	A	74	LEU	0	-0.007	-0.001	9.199	1.938	1.938	0.000	0.000	0.000	0.000
28	A	75	LEU	0	-0.004	-0.006	10.762	-1.054	-1.054	0.000	0.000	0.000	0.000
29	A	76	SER	0	-0.025	-0.011	12.177	1.589	1.589	0.000	0.000	0.000	0.000
30	A	77	TYR	0	0.058	0.026	14.782	-0.882	-0.882	0.000	0.000	0.000	0.000
31	A	78	PRO	0	0.026	0.015	17.422	0.582	0.582	0.000	0.000	0.000	0.000
32	A	79	THR	0	0.056	0.020	21.095	-0.321	-0.321	0.000	0.000	0.000	0.000
33	A	80	ALA	0	0.074	0.036	22.847	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	81	LEU	0	-0.055	0.006	18.213	0.232	0.232	0.000	0.000	0.000	0.000
35	A	82	THR	0	-0.023	-0.026	17.984	-0.291	-0.291	0.000	0.000	0.000	0.000
36	A	83	GLU	-1	-0.911	-0.959	21.047	-11.036	-11.036	0.000	0.000	0.000	0.000
37	A	84	GLY	0	-0.029	-0.014	24.562	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	85	ARG	1	0.836	0.925	20.490	13.699	13.699	0.000	0.000	0.000	0.000
39	A	86	SER	0	-0.043	-0.025	22.140	0.070	0.070	0.000	0.000	0.000	0.000
40	A	87	THR	0	0.018	-0.013	16.583	-0.283	-0.283	0.000	0.000	0.000	0.000
41	A	88	SER	0	0.016	-0.004	18.935	0.886	0.886	0.000	0.000	0.000	0.000
42	A	89	GLY	0	0.002	0.009	17.007	0.360	0.360	0.000	0.000	0.000	0.000
43	A	90	LEU	0	-0.074	-0.041	9.558	-0.861	-0.861	0.000	0.000	0.000	0.000
44	A	91	ALA	0	0.033	0.023	14.243	0.056	0.056	0.000	0.000	0.000	0.000
45	A	92	GLY	0	0.009	0.007	13.632	0.049	0.049	0.000	0.000	0.000	0.000
46	A	93	ARG	1	0.804	0.869	9.058	23.662	23.662	0.000	0.000	0.000	0.000
47	A	94	PHE	0	0.015	0.004	7.267	0.142	0.142	0.000	0.000	0.000	0.000
52	A	99	GLY	0	0.029	0.009	6.093	5.059	5.059	0.000	0.000	0.000	0.000
53	A	100	LEU	0	-0.007	0.001	6.871	3.449	3.449	0.000	0.000	0.000	0.000
54	A	101	ALA	0	0.001	-0.010	8.418	2.825	2.825	0.000	0.000	0.000	0.000
55	A	102	ILE	0	-0.013	0.000	10.129	2.459	2.459	0.000	0.000	0.000	0.000
56	A	103	LEU	0	-0.028	0.005	11.500	1.935	1.935	0.000	0.000	0.000	0.000
57	A	104	LEU	0	-0.003	0.017	11.816	1.775	1.775	0.000	0.000	0.000	0.000
58	A	105	ALA	0	0.049	0.049	14.731	1.104	1.104	0.000	0.000	0.000	0.000
59	A	106	GLY	0	-0.023	-0.014	16.687	0.693	0.693	0.000	0.000	0.000	0.000
60	A	107	THR	0	-0.053	-0.039	17.295	0.767	0.767	0.000	0.000	0.000	0.000
61	A	108	GLY	0	0.036	0.019	19.732	0.711	0.711	0.000	0.000	0.000	0.000
62	A	109	LEU	0	-0.091	-0.026	16.559	0.308	0.308	0.000	0.000	0.000	0.000
63	A	110	GLU	-1	-0.762	-0.854	13.305	-20.170	-20.170	0.000	0.000	0.000	0.000
64	A	111	ALA	0	-0.001	-0.014	8.807	0.556	0.556	0.000	0.000	0.000	0.000
65	A	112	SER	0	-0.023	-0.005	10.596	-0.913	-0.913	0.000	0.000	0.000	0.000
67	A	114	GLY	0	0.050	0.036	9.762	1.320	1.320	0.000	0.000	0.000	0.000
68	A	115	ALA	0	-0.010	-0.010	10.627	-1.642	-1.642	0.000	0.000	0.000	0.000
69	A	116	ASN	0	0.000	0.014	11.992	-0.668	-0.668	0.000	0.000	0.000	0.000
70	A	117	ALA	0	0.025	0.002	7.720	-1.069	-1.069	0.000	0.000	0.000	0.000
71	A	118	SER	0	-0.041	-0.008	7.670	-2.103	-2.103	0.000	0.000	0.000	0.000
73	A	120	SER	0	0.007	-0.015	9.499	2.253	2.253	0.000	0.000	0.000	0.000
74	A	121	LEU	0	-0.023	-0.007	11.697	-1.502	-1.502	0.000	0.000	0.000	0.000
75	A	122	GLN	0	-0.041	-0.030	14.386	1.317	1.317	0.000	0.000	0.000	0.000
76	A	123	ALA	0	0.014	-0.006	16.883	-0.368	-0.368	0.000	0.000	0.000	0.000
77	A	124	SER	0	-0.059	-0.047	17.463	-0.574	-0.574	0.000	0.000	0.000	0.000
78	A	125	ALA	0	-0.005	0.000	17.436	0.941	0.941	0.000	0.000	0.000	0.000
79	A	126	SER	0	-0.054	-0.022	19.152	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	127	THR	0	-0.060	-0.043	19.572	-0.333	-0.333	0.000	0.000	0.000	0.000
81	A	128	GLY	-1	-0.913	-0.940	21.934	-11.915	-11.915	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:48:SER)