FMO DATABASE

FMODB ID: 7GRJK

Calculation Name: 4O2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O2H

Chain ID: A

ChEMBL ID:

UniProt ID: B4EMD1

Base Structure: X-ray

Registration Date: 2023-06-20

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	137
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1014610.686473
FMO2-HF: Nuclear repulsion	965481.567423
FMO2-HF: Total energy	-49129.11905
FMO2-MP2: Total energy	-49274.72073

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(A:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-3.39	1.035	1.71	-2.516	-3.619	0.012

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.014

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	4	PRO	0	0.071	0.011	3.491	0.959	3.223	0.065	-1.301	-1.027	0.006
4	A	5	LEU	0	-0.008	-0.004	5.996	0.122	0.122	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.029	-0.010	2.467	-2.671	-1.530	1.635	-0.926	-1.851	0.005
6	A	7	HIS	0	-0.026	0.009	3.523	-1.456	-0.519	0.011	-0.286	-0.662	0.001
7	A	8	PRO	0	0.014	0.000	5.564	-0.248	-0.165	-0.001	-0.003	-0.079	0.000
8	A	9	VAL	0	0.023	0.017	8.336	0.051	0.051	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.079	-0.012	11.492	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.043	0.013	13.965	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.043	-0.029	17.387	0.000	0.000	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.002	0.006	19.749	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.011	-0.018	20.694	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.804	-0.893	23.237	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.003	0.003	24.506	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.010	0.001	24.830	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.016	-0.020	19.597	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.709	0.804	20.883	0.035	0.035	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.015	-0.004	19.816	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.034	0.019	22.040	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.873	-0.950	23.916	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.003	-0.004	24.784	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.020	-0.019	20.921	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.017	-0.004	22.538	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.016	0.009	25.505	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.023	-0.010	22.974	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.035	-0.007	22.247	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.001	0.001	21.557	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.037	-0.016	23.462	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.890	-0.936	24.299	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.048	0.043	27.467	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.092	-0.035	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.019	-0.020	30.666	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.060	0.003	34.303	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.002	0.018	37.654	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.020	-0.012	41.030	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.817	-0.922	43.893	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	PRO	0	-0.051	-0.041	45.771	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.007	0.005	48.341	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.064	0.053	44.024	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.061	-0.034	48.059	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.059	-0.039	50.150	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.893	-0.940	48.317	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.019	-0.020	47.008	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.823	0.915	51.386	0.015	0.015	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.958	-0.963	54.776	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.052	-0.015	51.427	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.041	-0.022	54.547	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.014	0.019	49.857	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.818	-0.893	53.395	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.003	0.006	49.738	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.884	0.927	50.061	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.023	-0.018	46.675	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.053	0.024	45.657	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.029	0.020	42.905	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.087	0.078	36.320	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.021	-0.031	35.380	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.763	-0.860	31.365	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	60	TRP	0	0.013	0.011	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.026	0.018	24.684	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.925	0.977	19.052	0.068	0.068	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.002	-0.010	19.422	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.003	0.004	15.604	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.031	0.007	13.079	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.003	0.003	7.789	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.004	-0.004	9.839	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.047	-0.022	11.183	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.043	0.025	14.611	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.031	-0.041	17.047	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.026	-0.005	19.825	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.008	-0.001	23.027	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.013	-0.031	26.645	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.036	0.028	29.729	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	TRP	0	-0.059	-0.030	32.149	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.800	-0.893	36.713	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	TRP	0	-0.092	-0.050	39.267	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.059	-0.002	42.041	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.052	-0.009	45.213	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.859	-0.938	47.112	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.775	0.853	50.086	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.029	-0.011	53.282	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.024	0.000	50.097	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.029	0.006	49.521	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.017	-0.003	45.581	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.033	0.009	41.909	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.020	-0.005	43.017	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.009	0.001	36.744	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.036	0.003	40.919	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.034	0.019	42.075	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.062	-0.025	40.205	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.952	-0.960	38.460	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.029	-0.034	32.582	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.810	0.895	31.256	0.032	0.032	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.004	-0.012	28.272	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ASN	0	0.004	0.016	22.940	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.005	0.007	24.399	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.012	0.020	25.356	0.004	0.004	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.015	0.002	25.381	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.015	-0.003	21.927	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.822	-0.934	26.477	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.035	-0.031	25.602	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.882	0.932	25.049	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.004	0.014	23.828	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.033	0.001	24.581	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.758	-0.856	26.948	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.055	-0.033	28.913	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.025	0.011	31.273	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	MET	0	0.059	0.017	31.636	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.046	0.024	33.785	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.968	0.983	33.288	0.023	0.023	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.002	-0.003	29.222	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.029	0.017	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.014	0.019	33.942	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.017	-0.010	30.275	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.008	-0.012	27.624	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.058	0.032	31.354	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.019	-0.003	33.484	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.844	0.922	25.922	0.043	0.043	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.015	-0.004	30.865	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.017	-0.005	32.919	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.054	-0.023	31.972	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.075	-0.035	28.034	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.902	-0.945	32.177	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.035	0.002	34.231	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.025	-0.024	35.401	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.033	0.034	37.050	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.012	-0.020	34.200	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	VAL	0	0.000	0.009	36.154	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.001	-0.005	38.240	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.019	-0.009	37.744	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.008	0.002	36.717	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.080	-0.046	38.684	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.044	-0.015	42.160	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.037	0.030	40.347	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.058	-0.037	38.250	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.112	-0.050	42.678	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.979	-0.971	43.232	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)