FMO DATABASE

FMODB ID: K9723

Calculation Name: 3OQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OQ4

Chain ID: A

ChEMBL ID:

UniProt ID: P32325

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1067426.459008
FMO2-HF: Nuclear repulsion	1016606.545898
FMO2-HF: Total energy	-50819.91311
FMO2-MP2: Total energy	-50968.455481

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:119:HIS)

Summations of interaction energy for fragment #1(A:119: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.
2.495	6.702	0.917	-2.195	-2.928	0.011

Interaction energy analysis for fragmet #1(A:119:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.003

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	121	LYS	1	0.916	0.942	3.824	-0.842	1.363	0.017	-1.149	-1.072	0.006
4	A	122	ARG	1	0.963	0.967	4.770	4.096	4.237	-0.001	-0.006	-0.133	0.000
5	A	123	ASP	-1	-0.805	-0.891	5.982	0.155	0.155	0.000	0.000	0.000	0.000
6	A	124	SER	0	-0.068	-0.020	8.383	-0.141	-0.141	0.000	0.000	0.000	0.000
7	A	125	ARG	1	0.919	0.962	10.537	0.147	0.147	0.000	0.000	0.000	0.000
8	A	126	ILE	0	-0.006	-0.013	10.564	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	127	TYR	0	0.028	0.033	14.530	0.042	0.042	0.000	0.000	0.000	0.000
10	A	128	PHE	0	-0.016	-0.032	14.973	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	129	ASP	-1	-0.763	-0.864	19.723	0.114	0.114	0.000	0.000	0.000	0.000
12	A	130	ILE	0	-0.043	-0.018	23.197	0.024	0.024	0.000	0.000	0.000	0.000
13	A	131	THR	0	-0.042	-0.008	25.860	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	132	ASP	-1	-0.796	-0.887	27.738	0.183	0.183	0.000	0.000	0.000	0.000
15	A	133	ASP	-1	-0.825	-0.917	29.869	0.064	0.064	0.000	0.000	0.000	0.000
16	A	134	VAL	0	0.008	0.013	30.322	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	135	GLU	-1	-0.919	-0.943	32.919	0.094	0.094	0.000	0.000	0.000	0.000
18	A	136	MET	0	-0.048	-0.024	29.110	0.008	0.008	0.000	0.000	0.000	0.000
19	A	137	ASN	0	0.053	0.032	34.399	0.011	0.011	0.000	0.000	0.000	0.000
20	A	138	THR	0	0.101	0.029	33.659	0.009	0.009	0.000	0.000	0.000	0.000
21	A	139	TYR	0	0.026	0.006	32.513	0.015	0.015	0.000	0.000	0.000	0.000
22	A	140	ASN	0	-0.037	-0.025	29.898	0.019	0.019	0.000	0.000	0.000	0.000
23	A	141	LYS	1	1.015	1.010	27.657	-0.206	-0.206	0.000	0.000	0.000	0.000
24	A	142	SER	0	-0.020	-0.009	27.932	0.024	0.024	0.000	0.000	0.000	0.000
25	A	143	LYS	1	0.806	0.906	25.916	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	144	MET	0	0.016	0.007	24.506	0.035	0.035	0.000	0.000	0.000	0.000
27	A	145	ASP	-1	-0.802	-0.909	23.048	0.314	0.314	0.000	0.000	0.000	0.000
28	A	146	LYS	1	0.952	0.978	22.169	-0.262	-0.262	0.000	0.000	0.000	0.000
29	A	147	ARG	1	0.873	0.920	20.012	-0.212	-0.212	0.000	0.000	0.000	0.000
30	A	148	ARG	1	0.930	0.975	18.378	-0.341	-0.341	0.000	0.000	0.000	0.000
31	A	149	ASP	-1	-0.899	-0.954	17.527	0.591	0.591	0.000	0.000	0.000	0.000
32	A	150	LEU	0	-0.078	-0.034	15.371	0.103	0.103	0.000	0.000	0.000	0.000
33	A	151	LEU	0	0.033	0.007	13.937	0.136	0.136	0.000	0.000	0.000	0.000
34	A	152	LYS	1	0.937	0.984	12.672	-0.561	-0.561	0.000	0.000	0.000	0.000
35	A	153	ARG	1	0.947	0.974	12.423	-0.630	-0.630	0.000	0.000	0.000	0.000
36	A	154	GLY	0	0.065	0.035	9.914	0.308	0.308	0.000	0.000	0.000	0.000
37	A	155	PHE	0	0.011	-0.020	8.081	0.594	0.594	0.000	0.000	0.000	0.000
38	A	156	LEU	0	-0.051	-0.021	7.712	0.484	0.484	0.000	0.000	0.000	0.000
39	A	157	THR	0	-0.015	-0.001	6.004	0.163	0.163	0.000	0.000	0.000	0.000
40	A	158	LEU	0	-0.016	-0.003	2.901	-0.463	0.683	0.868	-0.675	-1.339	0.007
41	A	159	GLY	0	0.016	0.012	3.527	-0.436	0.095	0.033	-0.329	-0.236	-0.002
42	A	160	ALA	0	-0.056	-0.022	5.636	-1.070	-1.070	0.000	0.000	0.000	0.000
43	A	161	GLN	0	0.004	0.003	8.476	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	162	ILE	0	-0.033	-0.023	11.842	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	163	THR	0	-0.029	-0.022	14.587	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	164	GLN	0	0.010	-0.001	17.816	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	165	PHE	0	0.033	0.017	21.198	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	166	PHE	0	0.010	-0.002	21.357	0.009	0.009	0.000	0.000	0.000	0.000
49	A	167	ASP	-1	-0.812	-0.891	21.597	0.036	0.036	0.000	0.000	0.000	0.000
50	A	168	THR	0	0.006	-0.017	22.013	0.008	0.008	0.000	0.000	0.000	0.000
51	A	169	THR	0	-0.040	-0.026	18.431	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	170	VAL	0	-0.033	-0.006	17.290	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	171	THR	0	0.063	0.003	13.722	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	172	ILE	0	-0.114	-0.047	11.781	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	173	VAL	0	0.049	0.041	15.864	0.082	0.082	0.000	0.000	0.000	0.000
56	A	174	ILE	0	-0.066	-0.034	14.120	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	175	THR	0	-0.020	-0.057	18.743	0.020	0.020	0.000	0.000	0.000	0.000
58	A	176	ARG	1	0.731	0.833	22.265	-0.229	-0.229	0.000	0.000	0.000	0.000
59	A	177	ARG	1	0.826	0.928	24.621	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	178	SER	0	0.003	-0.008	25.988	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	179	VAL	0	-0.002	-0.024	22.934	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	180	GLU	-1	-0.972	-0.985	26.316	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	181	ASN	0	0.002	-0.011	29.003	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	182	ILE	0	0.001	0.007	25.545	0.001	0.001	0.000	0.000	0.000	0.000
65	A	183	TYR	0	-0.047	-0.023	30.085	0.000	0.000	0.000	0.000	0.000	0.000
66	A	184	LEU	0	0.003	0.015	32.753	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	185	LEU	0	-0.056	-0.011	29.895	0.010	0.010	0.000	0.000	0.000	0.000
68	A	186	LYS	1	1.015	1.001	33.905	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	187	ASP	-1	-0.831	-0.890	32.888	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	188	THR	0	-0.093	-0.058	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	189	ASP	-1	-0.784	-0.873	29.007	0.051	0.051	0.000	0.000	0.000	0.000
72	A	190	ILE	0	0.019	-0.006	23.720	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	191	LEU	0	-0.006	-0.003	24.191	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	192	SER	0	0.008	-0.021	26.277	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	193	ARG	1	0.918	0.955	26.721	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	194	ALA	0	0.028	0.001	22.150	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	195	LYS	1	0.919	0.971	22.997	0.087	0.087	0.000	0.000	0.000	0.000
78	A	196	LYS	1	0.972	0.989	24.808	0.078	0.078	0.000	0.000	0.000	0.000
79	A	197	ASN	0	-0.080	-0.041	22.359	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	198	TYR	0	-0.006	0.010	20.656	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	199	MET	0	-0.034	0.020	18.320	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	200	LYS	1	0.884	0.943	12.998	0.633	0.633	0.000	0.000	0.000	0.000
83	A	201	VAL	0	0.049	0.024	18.024	0.053	0.053	0.000	0.000	0.000	0.000
84	A	202	TRP	0	-0.075	-0.038	11.487	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	203	SER	0	0.128	0.075	18.688	0.028	0.028	0.000	0.000	0.000	0.000
86	A	204	TYR	0	0.065	0.008	18.237	0.042	0.042	0.000	0.000	0.000	0.000
87	A	205	GLU	-1	-0.863	-0.926	17.347	0.232	0.232	0.000	0.000	0.000	0.000
88	A	206	LYS	1	0.900	0.951	15.267	0.169	0.169	0.000	0.000	0.000	0.000
89	A	207	ALA	0	-0.024	-0.007	13.945	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	208	ALA	0	0.032	0.011	12.657	0.094	0.094	0.000	0.000	0.000	0.000
91	A	209	ARG	1	0.954	0.969	12.942	0.072	0.072	0.000	0.000	0.000	0.000
92	A	210	PHE	0	-0.030	-0.014	7.499	-0.145	-0.145	0.000	0.000	0.000	0.000
93	A	211	LEU	0	0.032	0.012	8.239	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	212	LYS	1	0.987	1.001	8.341	-0.128	-0.128	0.000	0.000	0.000	0.000
95	A	213	ASN	0	-0.058	-0.034	9.931	0.003	0.003	0.000	0.000	0.000	0.000
96	A	214	LEU	0	-0.071	-0.025	3.688	-0.452	-0.268	0.000	-0.036	-0.148	0.000
97	A	215	ASP	-1	-0.905	-0.943	5.239	0.262	0.262	0.000	0.000	0.000	0.000
98	A	216	VAL	0	-0.037	-0.012	5.969	0.332	0.332	0.000	0.000	0.000	0.000
99	A	217	ASP	-1	-0.892	-0.955	8.225	0.358	0.358	0.000	0.000	0.000	0.000
100	A	218	LEU	0	-0.020	-0.042	11.869	0.060	0.060	0.000	0.000	0.000	0.000
101	A	219	ASP	-1	-0.868	-0.952	13.757	0.466	0.466	0.000	0.000	0.000	0.000
102	A	220	HIS	0	-0.001	0.024	13.299	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	221	LEU	0	-0.065	-0.021	10.574	0.047	0.047	0.000	0.000	0.000	0.000
104	A	222	SER	0	-0.079	-0.032	14.526	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	223	LYS	1	1.007	0.995	18.258	-0.559	-0.559	0.000	0.000	0.000	0.000
106	A	224	THR	0	-0.040	-0.016	21.207	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	225	LYS	1	1.020	1.010	21.549	-0.275	-0.275	0.000	0.000	0.000	0.000
108	A	226	SER	0	0.094	0.041	19.163	0.006	0.006	0.000	0.000	0.000	0.000
109	A	227	ALA	0	-0.009	-0.001	21.194	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	228	SER	0	-0.027	-0.013	24.022	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	229	LEU	0	-0.022	-0.011	20.846	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	230	ALA	0	0.065	0.059	24.481	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	231	ALA	0	-0.060	-0.050	25.953	0.003	0.003	0.000	0.000	0.000	0.000
114	A	232	PRO	0	0.055	0.030	29.187	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	233	THR	0	0.027	0.014	31.279	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	234	LEU	0	0.062	0.033	34.822	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	235	SER	0	0.064	0.015	32.738	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	236	ASN	0	-0.023	-0.014	33.040	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	237	LEU	0	-0.012	-0.009	36.216	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	238	LEU	0	0.002	0.013	36.893	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	239	HIS	0	-0.034	-0.011	36.618	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	240	ASN	0	-0.047	-0.039	38.751	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	241	GLU	-1	-1.003	-0.984	41.456	0.045	0.045	0.000	0.000	0.000	0.000
124	A	242	LYS	1	0.970	1.007	39.650	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:119:HIS)