FMO DATABASE

FMODB ID: LQMG9

Calculation Name: 4OWT-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OWT

Chain ID: C

ChEMBL ID:

UniProt ID: Q68E01

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-147846.834911
FMO2-HF: Nuclear repulsion	133467.451566
FMO2-HF: Total energy	-14379.383345
FMO2-MP2: Total energy	-14422.591694

3D Structure

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(C:63:HIS)

Summations of interaction energy for fragment #1(C:63:HIS)

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.
2.172	-28.622	30.029	9.716	-8.949	0.014

Interaction energy analysis for fragmet #1(C:63:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.040

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

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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].
4	C	64	ILE	0	-0.028	0.147	3.417	-1.532	-0.301	0.062	-0.716	-0.577	0.003
5	C	65	ALA	0	0.137	-0.116	2.651	16.315	2.661	0.392	14.594	-1.331	-0.006
6	C	65	ALA	0	-0.036	0.135	5.202	-0.593	-0.593	0.000	0.000	0.000	0.000
7	C	66	ALA	0	0.100	-0.127	2.468	5.860	0.086	0.726	5.998	-0.950	-0.001
8	C	66	ALA	0	-0.088	0.118	1.741	0.770	-3.053	9.084	-4.271	-0.989	0.002
9	C	67	GLN	0	0.044	-0.126	2.094	-8.600	-13.580	9.294	-1.874	-2.440	0.017
10	C	67	GLN	0	-0.065	0.090	1.703	-0.993	-5.033	10.403	-3.902	-2.462	-0.004
11	C	68	GLN	0	0.087	-0.102	3.676	-3.834	-3.588	0.068	-0.113	-0.200	0.003
12	C	68	GLN	0	-0.075	0.109	6.114	-1.002	-1.002	0.000	0.000	0.000	0.000
13	C	69	LYS	0	0.122	-0.058	6.149	-1.239	-1.239	0.000	0.000	0.000	0.000
14	C	69	LYS	1	0.841	1.060	6.342	-1.229	-1.229	0.000	0.000	0.000	0.000
15	C	70	ALA	0	0.086	-0.111	6.576	-0.807	-0.807	0.000	0.000	0.000	0.000
16	C	70	ALA	0	-0.072	0.111	6.607	-0.069	-0.069	0.000	0.000	0.000	0.000
17	C	71	ALA	0	0.087	-0.110	7.821	-0.680	-0.680	0.000	0.000	0.000	0.000
18	C	71	ALA	0	-0.073	0.116	8.729	0.064	0.064	0.000	0.000	0.000	0.000
19	C	72	LEU	0	0.130	-0.114	9.809	-0.402	-0.402	0.000	0.000	0.000	0.000
20	C	72	LEU	0	-0.112	0.111	11.466	0.042	0.042	0.000	0.000	0.000	0.000
21	C	73	GLN	0	0.079	-0.088	11.265	-0.243	-0.243	0.000	0.000	0.000	0.000
22	C	73	GLN	0	-0.137	0.069	11.599	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	74	HIS	0	0.088	-0.083	12.273	-0.203	-0.203	0.000	0.000	0.000	0.000
24	C	74	HIS	0	-0.087	0.081	12.452	0.007	0.007	0.000	0.000	0.000	0.000
25	C	75	ALA	0	0.070	-0.114	14.071	-0.154	-0.154	0.000	0.000	0.000	0.000
26	C	75	ALA	0	-0.071	0.105	15.126	0.021	0.021	0.000	0.000	0.000	0.000
27	C	76	HIS	0	0.056	-0.089	15.837	-0.093	-0.093	0.000	0.000	0.000	0.000
28	C	76	HIS	0	-0.119	0.067	16.169	-0.008	-0.008	0.000	0.000	0.000	0.000
29	C	77	ALA	0	0.122	-0.072	16.949	-0.068	-0.068	0.000	0.000	0.000	0.000
30	C	77	ALA	0	-0.100	0.079	17.253	-0.004	-0.004	0.000	0.000	0.000	0.000
31	C	78	HIS	0	-0.021	-0.103	18.616	-0.065	-0.065	0.000	0.000	0.000	0.000
32	C	78	HIS	0	-0.108	0.078	17.143	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	79	SER	0	0.114	-0.046	20.076	-0.050	-0.050	0.000	0.000	0.000	0.000
34	C	79	SER	0	-0.062	0.057	19.620	-0.007	-0.007	0.000	0.000	0.000	0.000
35	C	80	SER	0	0.070	-0.062	21.427	0.030	0.030	0.000	0.000	0.000	0.000
36	C	80	SER	0	-0.061	0.065	25.386	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	81	GLY	0	-0.048	-0.105	22.266	-0.022	-0.022	0.000	0.000	0.000	0.000
38	C	82	TYR	0	0.180	0.010	20.995	0.039	0.039	0.000	0.000	0.000	0.000
39	C	82	TYR	0	-0.109	0.109	20.595	0.003	0.003	0.000	0.000	0.000	0.000
40	C	83	PHE	0	0.036	-0.112	16.903	-0.043	-0.043	0.000	0.000	0.000	0.000
41	C	83	PHE	0	-0.057	0.095	15.999	0.022	0.022	0.000	0.000	0.000	0.000
42	C	84	ILE	0	0.042	-0.094	15.521	-0.019	-0.019	0.000	0.000	0.000	0.000
43	C	84	ILE	0	-0.100	0.085	15.599	-0.030	-0.030	0.000	0.000	0.000	0.000
44	C	85	THR	0	0.050	-0.079	10.942	-0.073	-0.073	0.000	0.000	0.000	0.000
45	C	85	THR	0	-0.002	0.085	10.034	-0.062	-0.062	0.000	0.000	0.000	0.000
46	C	86	GLN	0	0.030	-0.125	10.923	-0.287	-0.287	0.000	0.000	0.000	0.000
47	C	86	GLN	0	-0.096	0.094	12.359	-0.149	-0.149	0.000	0.000	0.000	0.000
48	C	87	ASP	0	0.050	-0.102	8.151	0.780	0.780	0.000	0.000	0.000	0.000
49	C	87	ASP	-1	-0.975	-0.845	8.252	1.626	1.626	0.000	0.000	0.000	0.000
50	C	88	SER	0	0.092	-0.088	9.058	-0.286	-0.286	0.000	0.000	0.000	0.000
51	C	88	SER	0	-0.052	0.083	10.497	-0.078	-0.078	0.000	0.000	0.000	0.000
52	C	89	ALA	0	0.057	-0.110	8.234	0.732	0.732	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.053	0.125	9.128	-0.071	-0.071	0.000	0.000	0.000	0.000
54	C	90	PHE	0	-0.047	-0.138	9.356	-0.166	-0.166	0.000	0.000	0.000	0.000
55	C	90	PHE	0	-0.098	0.101	13.548	-0.013	-0.013	0.000	0.000	0.000	0.000
56	C	91	GLY	0	0.088	-0.095	10.700	-0.155	-0.155	0.000	0.000	0.000	0.000
57	C	92	ASN	0	0.055	0.026	11.846	-0.064	-0.064	0.000	0.000	0.000	0.000
58	C	92	ASN	0	-0.105	0.074	13.586	-0.078	-0.078	0.000	0.000	0.000	0.000
59	C	93	LEU	0	0.131	-0.098	9.137	-0.149	-0.149	0.000	0.000	0.000	0.000
60	C	93	LEU	0	-0.083	0.100	6.544	0.109	0.109	0.000	0.000	0.000	0.000
61	C	94	ILE	0	0.059	-0.100	10.225	0.240	0.240	0.000	0.000	0.000	0.000
62	C	94	ILE	0	-0.058	0.100	11.545	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	95	LEU	0	0.046	-0.175	13.203	-0.078	-0.078	0.000	0.000	0.000	0.000
64	C	95	LEU	0	-0.053	0.154	15.637	-0.012	-0.012	0.000	0.000	0.000	0.000
65	C	96	PRO	0	0.034	-0.058	16.774	0.010	0.010	0.000	0.000	0.000	0.000
66	C	97	VAL	0	0.019	0.000	19.929	-0.037	-0.037	0.000	0.000	0.000	0.000
67	C	97	VAL	0	-0.095	0.071	19.381	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	98	LEU	0	0.089	-0.115	21.916	0.000	0.000	0.000	0.000	0.000	0.000
69	C	98	LEU	0	-0.046	0.133	25.922	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	99	PRO	0	0.014	-0.116	23.709	0.033	0.033	0.000	0.000	0.000	0.000
71	C	100	ARG	0	0.098	0.011	23.350	-0.037	-0.037	0.000	0.000	0.000	0.000
72	C	100	ARG	1	0.861	1.074	18.850	-0.701	-0.701	0.000	0.000	0.000	0.000
73	C	101	LEU	0	-0.084	-0.133	24.584	0.021	0.021	0.000	0.000	0.000	0.000
74	C	101	LEU	0	0.075	0.053	27.328	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:63:HIS)