FMO DATABASE

FMODB ID: YRV62

Calculation Name: 1WH9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WH9

Chain ID: A

ChEMBL ID:

UniProt ID: P23396

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-574313.995419
FMO2-HF: Nuclear repulsion	540185.932435
FMO2-HF: Total energy	-34128.062984
FMO2-MP2: Total energy	-34229.82726

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:1:GLY)

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

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.
-63.196	-62.696	14.964	-8.886	-6.577	-0.1

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.904

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	3	SER	0	0.009	0.014	3.841	2.035	3.054	-0.016	-0.466	-0.537	-0.001
9	A	9	LYS	1	0.898	0.955	3.747	54.073	54.127	-0.001	-0.015	-0.038	0.000
29	A	29	GLU	-1	-0.832	-0.926	1.819	-129.735	-130.650	14.983	-8.367	-5.701	-0.099
30	A	30	VAL	0	-0.030	-0.013	4.229	7.508	7.536	-0.001	-0.010	-0.016	0.000
31	A	31	ARG	1	0.864	0.935	4.387	28.392	28.706	-0.001	-0.028	-0.285	0.000
4	A	4	GLY	0	0.054	0.020	7.168	0.742	0.742	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.007	-0.002	9.420	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.009	-0.012	7.355	-3.518	-3.518	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.005	0.006	9.582	0.240	0.240	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.058	0.032	10.267	-0.309	-0.309	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.006	0.009	9.699	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.846	-0.924	12.427	-15.529	-15.529	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.033	-0.009	10.314	0.789	0.789	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.046	0.034	11.005	-0.524	-0.524	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.886	-0.931	12.981	-15.365	-15.365	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.022	-0.011	16.548	0.784	0.784	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.006	-0.007	12.883	0.666	0.666	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.033	-0.033	15.587	0.263	0.263	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.858	0.932	17.669	15.511	15.511	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.957	-0.976	19.307	-13.323	-13.323	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.057	-0.021	16.627	0.282	0.282	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.001	0.002	20.205	-0.345	-0.345	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.902	-0.959	21.874	-12.072	-12.072	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.944	-0.973	20.904	-13.657	-13.657	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.005	0.009	20.137	-0.248	-0.248	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	-0.020	12.427	-1.134	-1.134	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.045	-0.015	13.163	0.533	0.533	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.022	0.010	10.748	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.010	0.012	8.614	0.614	0.614	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.022	0.015	6.840	3.969	3.969	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.028	0.021	9.798	-0.366	-0.366	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.008	-0.011	12.092	0.803	0.803	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.074	-0.043	14.520	1.269	1.269	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.962	0.996	13.589	19.875	19.875	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.007	0.004	10.697	-1.812	-1.812	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.858	-0.932	8.879	-30.146	-30.146	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.007	-0.005	8.977	-3.628	-3.628	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.002	-0.001	6.578	1.558	1.558	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.023	0.016	9.007	-2.524	-2.524	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.026	0.000	6.981	-0.302	-0.302	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.045	0.005	11.323	1.175	1.175	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.035	-0.027	15.083	0.056	0.056	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.959	0.986	17.875	14.083	14.083	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.046	0.027	15.508	0.660	0.660	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.000	-0.004	18.253	0.226	0.226	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.051	-0.020	21.635	0.441	0.441	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.046	0.019	16.332	0.291	0.291	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.005	18.351	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.041	0.021	21.101	0.485	0.485	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.895	-0.960	24.722	-10.210	-10.210	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.872	0.923	26.360	10.313	10.313	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.057	0.041	22.990	0.025	0.025	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.920	0.959	23.838	10.291	10.291	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.962	0.989	22.530	12.722	12.722	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.068	0.046	16.448	-0.119	-0.119	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.847	0.930	20.482	12.759	12.759	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.924	-0.957	23.094	-11.549	-11.549	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.016	0.001	18.602	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.013	-0.017	18.796	-0.686	-0.686	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.008	0.014	19.827	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.019	-0.008	20.871	0.238	0.238	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	0.002	15.641	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.029	-0.041	18.870	-0.190	-0.190	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.934	0.971	20.813	11.576	11.576	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.833	0.917	19.192	15.120	15.120	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.017	-0.023	16.272	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.025	0.033	18.911	-0.277	-0.277	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.024	-0.013	13.464	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.016	0.007	18.877	0.567	0.567	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.792	-0.894	20.043	-13.471	-13.471	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.002	0.004	20.429	0.279	0.279	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.036	-0.028	18.059	-0.537	-0.537	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.046	-0.018	14.371	-1.187	-1.187	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.851	-0.914	14.318	-17.582	-17.582	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.049	-0.021	13.556	-1.811	-1.811	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.048	-0.034	11.138	0.364	0.364	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.022	-0.021	12.959	-0.762	-0.762	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.879	-0.929	9.566	-25.384	-25.384	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.890	0.933	12.228	20.123	20.123	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.020	-0.013	12.681	-0.976	-0.976	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.007	-0.011	13.073	1.810	1.810	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.000	0.000	13.361	-1.502	-1.502	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.970	0.987	10.846	24.595	24.595	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.011	-0.001	14.444	1.041	1.041	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.025	0.006	17.683	0.132	0.132	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.021	0.017	19.840	-0.497	-0.497	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.053	-0.028	20.875	-0.144	-0.144	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.016	-0.047	22.023	0.219	0.219	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.079	-0.054	25.827	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	GLY	-1	-0.861	-0.871	27.268	-10.590	-10.590	0.000	0.000	0.000	0.000

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