FMO DATABASE

FMODB ID: Y1QL2

Calculation Name: 2WH5-B-Xray547

Preferred Name:

Target Type:

Ligand Name: stearoyl-coenzyme a | coenzyme a | stearic acid

Ligand 3-letter code: ST9 | COA | STE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WH5

Chain ID: B

ChEMBL ID:

UniProt ID: Q8NC06

Base Structure: X-ray

Registration Date: 2025-10-04

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	89
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-631320.577506
FMO2-HF: Nuclear repulsion	594174.855268
FMO2-HF: Total energy	-37145.722238
FMO2-MP2: Total energy	-37251.30888

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-87.019	-87.049	35.279	-15.067	-20.179	-0.16

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.903

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	11	GLN	0	0.051	0.014	2.714	8.563	5.874	1.560	3.534	-2.405	-0.017
4	A	12	PHE	0	0.075	0.037	2.113	4.660	6.144	2.122	-1.475	-2.131	-0.009
5	A	13	GLN	0	0.052	0.022	1.817	-3.211	-6.070	9.554	-3.153	-3.541	0.033
6	A	14	ALA	0	0.010	0.028	5.181	3.146	3.123	-0.001	-0.004	0.029	0.000
70	A	78	GLU	-1	-0.776	-0.896	1.983	-160.819	-158.006	17.398	-11.895	-8.316	-0.143
71	A	79	GLU	-1	-0.833	-0.910	5.126	-29.235	-29.192	-0.001	-0.001	-0.041	0.000
73	A	81	MET	0	-0.073	-0.032	2.763	-10.942	-9.971	4.644	-1.994	-3.620	-0.024
74	A	82	SER	0	-0.035	-0.019	5.089	3.132	3.152	-0.001	-0.007	-0.012	0.000
77	A	85	ILE	0	-0.048	-0.036	3.608	0.993	1.203	0.004	-0.072	-0.142	0.000
7	A	15	ALA	0	0.050	0.020	6.786	2.612	2.612	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.034	-0.018	7.592	2.246	2.246	0.000	0.000	0.000	0.000
9	A	17	SER	0	-0.011	-0.011	9.112	2.214	2.214	0.000	0.000	0.000	0.000
10	A	18	VAL	0	0.004	0.008	11.130	1.476	1.476	0.000	0.000	0.000	0.000
11	A	19	ILE	0	0.008	0.003	12.510	1.246	1.246	0.000	0.000	0.000	0.000
12	A	20	GLN	0	-0.054	-0.039	11.612	0.897	0.897	0.000	0.000	0.000	0.000
13	A	21	ASN	0	-0.068	-0.035	14.284	1.427	1.427	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.015	0.027	16.644	0.575	0.575	0.000	0.000	0.000	0.000
15	A	23	PRO	0	-0.007	0.010	18.913	0.284	0.284	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.962	0.968	22.678	11.299	11.299	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.028	-0.016	23.845	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.062	0.026	25.455	-0.058	-0.058	0.000	0.000	0.000	0.000
19	A	27	SER	0	0.013	0.014	25.763	0.114	0.114	0.000	0.000	0.000	0.000
20	A	28	TYR	0	0.056	0.034	21.593	0.270	0.270	0.000	0.000	0.000	0.000
21	A	29	ARG	1	0.855	0.909	24.745	11.306	11.306	0.000	0.000	0.000	0.000
22	A	30	PRO	0	-0.011	-0.005	20.860	0.046	0.046	0.000	0.000	0.000	0.000
23	A	31	SER	0	0.027	-0.007	22.874	0.456	0.456	0.000	0.000	0.000	0.000
24	A	32	TYR	0	0.008	-0.030	22.518	-0.461	-0.461	0.000	0.000	0.000	0.000
25	A	33	GLU	-1	-0.808	-0.874	20.557	-14.890	-14.890	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.682	-0.802	18.687	-14.922	-14.922	0.000	0.000	0.000	0.000
27	A	35	MET	0	-0.055	-0.021	17.529	-0.932	-0.932	0.000	0.000	0.000	0.000
28	A	36	LEU	0	-0.024	-0.012	17.769	-0.666	-0.666	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.838	0.940	15.525	16.114	16.114	0.000	0.000	0.000	0.000
30	A	38	PHE	0	0.044	0.014	12.416	-1.414	-1.414	0.000	0.000	0.000	0.000
31	A	39	TYR	0	-0.023	-0.020	12.805	-1.205	-1.205	0.000	0.000	0.000	0.000
32	A	40	SER	0	-0.014	-0.026	13.961	-1.091	-1.091	0.000	0.000	0.000	0.000
33	A	41	TYR	0	0.056	0.017	10.140	-0.697	-0.697	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.023	0.013	9.062	-2.358	-2.358	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.851	0.943	9.949	16.469	16.469	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.015	-0.004	11.475	0.540	0.540	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.018	-0.007	6.059	-1.575	-1.575	0.000	0.000	0.000	0.000
38	A	46	THR	0	-0.058	-0.046	6.710	-1.381	-1.381	0.000	0.000	0.000	0.000
39	A	47	MET	0	-0.006	0.010	8.168	0.499	0.499	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.007	0.021	11.044	0.550	0.550	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.013	-0.014	11.863	0.898	0.898	0.000	0.000	0.000	0.000
42	A	50	CYS	0	-0.056	0.010	15.548	0.660	0.660	0.000	0.000	0.000	0.000
43	A	51	LEU	0	0.010	-0.008	18.200	0.471	0.471	0.000	0.000	0.000	0.000
44	A	52	VAL	0	-0.004	0.014	18.675	0.469	0.469	0.000	0.000	0.000	0.000
45	A	53	PRO	0	0.052	0.017	21.470	0.122	0.122	0.000	0.000	0.000	0.000
46	A	54	ARG	1	0.824	0.905	24.432	10.855	10.855	0.000	0.000	0.000	0.000
47	A	55	PRO	0	-0.006	0.001	25.122	0.403	0.403	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.076	0.034	28.276	0.073	0.073	0.000	0.000	0.000	0.000
49	A	57	PHE	0	-0.001	-0.004	31.919	-0.218	-0.218	0.000	0.000	0.000	0.000
50	A	58	TRP	0	0.047	0.014	33.899	-0.171	-0.171	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.809	-0.885	27.771	-10.929	-10.929	0.000	0.000	0.000	0.000
52	A	60	PRO	0	0.005	-0.012	29.319	-0.324	-0.324	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.018	0.018	24.807	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	62	GLY	0	0.005	-0.009	24.417	-0.612	-0.612	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.824	0.912	24.443	9.474	9.474	0.000	0.000	0.000	0.000
56	A	64	TYR	0	0.058	0.023	24.962	-0.280	-0.280	0.000	0.000	0.000	0.000
57	A	65	LYS	1	0.941	0.977	20.179	12.956	12.956	0.000	0.000	0.000	0.000
58	A	66	TRP	0	-0.027	-0.025	20.182	-0.852	-0.852	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.806	-0.884	21.485	-12.284	-12.284	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.014	0.015	19.298	-0.330	-0.330	0.000	0.000	0.000	0.000
61	A	69	TRP	0	-0.015	-0.022	14.728	0.056	0.056	0.000	0.000	0.000	0.000
62	A	70	ASN	0	-0.019	-0.024	17.743	-0.879	-0.879	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.064	-0.033	19.277	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	72	LEU	0	0.018	0.014	13.318	-0.282	-0.282	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.028	0.014	16.469	-0.655	-0.655	0.000	0.000	0.000	0.000
66	A	74	LYS	1	0.894	0.930	16.515	15.707	15.707	0.000	0.000	0.000	0.000
67	A	75	MET	0	0.015	0.052	11.358	-0.973	-0.973	0.000	0.000	0.000	0.000
68	A	76	SER	0	0.008	0.013	10.043	-1.600	-1.600	0.000	0.000	0.000	0.000
69	A	77	ARG	1	0.878	0.922	6.128	27.508	27.508	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.071	0.028	7.874	0.446	0.446	0.000	0.000	0.000	0.000
75	A	83	ALA	0	0.043	0.035	6.049	4.064	4.064	0.000	0.000	0.000	0.000
76	A	84	TYR	0	0.011	-0.002	7.590	2.618	2.618	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.041	-0.023	8.270	2.685	2.685	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.846	-0.940	11.324	-16.991	-16.991	0.000	0.000	0.000	0.000
80	A	88	MET	0	-0.062	-0.031	10.261	1.855	1.855	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.930	0.971	10.210	28.682	28.682	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.022	0.023	14.116	1.305	1.305	0.000	0.000	0.000	0.000
83	A	91	VAL	0	-0.041	-0.025	16.147	1.138	1.138	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.000	-0.004	15.612	0.783	0.783	0.000	0.000	0.000	0.000
85	A	93	GLN	0	-0.056	-0.036	17.527	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.857	0.910	19.951	15.501	15.501	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.085	-0.042	20.263	0.449	0.449	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.117	-0.046	19.175	0.153	0.153	0.000	0.000	0.000	0.000
89	A	97	ASP	-2	-1.810	-1.874	23.267	-23.672	-23.672	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)