FMO DATABASE

FMODB ID: R57J8

Calculation Name: 4DHX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DHX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NPA8

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	72
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-313740.878731
FMO2-HF: Nuclear repulsion	283322.095183
FMO2-HF: Total energy	-30418.783548
FMO2-MP2: Total energy	-30502.229593

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:1162:LEU)

Summations of interaction energy for fragment #1(A:1162:LEU)

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.
-1.764	1.33	0.524	-1.024	-2.593	0

Interaction energy analysis for fragmet #1(A:1162:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.021

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].
3	A	1164	LEU	0	-0.019	-0.001	2.423	-2.439	0.494	0.525	-1.010	-2.447
4	A	1165	SER	0	0.015	0.006	4.470	0.346	0.507	-0.001	-0.014	-0.146
5	A	1166	GLU	-1	-0.911	-0.954	8.151	0.022	0.022	0.000	0.000	0.000
6	A	1167	LEU	0	0.026	0.004	10.472	0.074	0.074	0.000	0.000	0.000
7	A	1168	SER	0	0.010	-0.007	9.545	0.015	0.015	0.000	0.000	0.000
8	A	1169	GLN	0	0.037	0.021	11.313	0.112	0.112	0.000	0.000	0.000
9	A	1170	GLY	0	0.027	0.009	13.099	0.009	0.009	0.000	0.000	0.000
10	A	1171	LEU	0	-0.006	-0.004	15.628	0.003	0.003	0.000	0.000	0.000
11	A	1172	ALA	0	-0.012	-0.003	15.489	0.002	0.002	0.000	0.000	0.000
12	A	1173	VAL	0	-0.005	-0.005	16.743	0.002	0.002	0.000	0.000	0.000
13	A	1174	GLU	-1	-0.825	-0.886	19.085	0.004	0.004	0.000	0.000	0.000
14	A	1175	LEU	0	-0.026	-0.014	20.212	-0.005	-0.005	0.000	0.000	0.000
15	A	1176	MET	0	0.000	-0.004	21.043	-0.008	-0.008	0.000	0.000	0.000
16	A	1177	GLU	-1	-0.890	-0.950	22.900	0.082	0.082	0.000	0.000	0.000
17	A	1178	ARG	1	0.812	0.879	25.067	-0.031	-0.031	0.000	0.000	0.000
18	A	1179	VAL	0	0.013	0.007	25.568	-0.005	-0.005	0.000	0.000	0.000
19	A	1180	MET	0	-0.043	0.002	26.787	-0.005	-0.005	0.000	0.000	0.000
20	A	1181	MET	0	0.012	-0.003	28.587	-0.007	-0.007	0.000	0.000	0.000
21	A	1182	GLU	-1	-0.983	-0.997	30.893	0.036	0.036	0.000	0.000	0.000
22	A	1183	PHE	0	0.057	0.032	30.675	-0.002	-0.002	0.000	0.000	0.000
23	A	1184	VAL	0	0.027	0.024	32.288	-0.003	-0.003	0.000	0.000	0.000
24	A	1185	ARG	1	0.925	0.965	34.735	-0.039	-0.039	0.000	0.000	0.000
25	A	1186	GLU	-1	-0.931	-0.961	35.837	0.043	0.043	0.000	0.000	0.000
26	A	1187	THR	0	-0.034	-0.029	36.095	-0.002	-0.002	0.000	0.000	0.000
27	A	1188	CYS	0	-0.063	-0.043	37.977	-0.002	-0.002	0.000	0.000	0.000
28	A	1189	SER	0	-0.042	-0.011	40.749	-0.003	-0.003	0.000	0.000	0.000
29	A	1190	GLN	0	0.047	0.020	41.997	-0.004	-0.004	0.000	0.000	0.000
30	A	1191	GLU	-1	-0.852	-0.930	42.074	0.046	0.046	0.000	0.000	0.000
31	A	1192	LEU	0	-0.029	-0.010	44.507	-0.002	-0.002	0.000	0.000	0.000
32	A	1193	LYS	1	0.888	0.936	46.389	-0.033	-0.033	0.000	0.000	0.000
33	A	1194	ASN	0	0.011	0.013	45.641	-0.004	-0.004	0.000	0.000	0.000
34	A	1195	ALA	0	0.007	0.008	48.813	-0.001	-0.001	0.000	0.000	0.000
35	A	1196	VAL	0	0.003	-0.005	50.653	-0.001	-0.001	0.000	0.000	0.000
36	A	1197	GLU	-1	-0.859	-0.898	52.111	0.027	0.027	0.000	0.000	0.000
37	A	1198	THR	0	-0.022	-0.033	52.499	-0.001	-0.001	0.000	0.000	0.000
38	A	1199	ASP	-1	-0.815	-0.891	54.757	0.024	0.024	0.000	0.000	0.000
39	A	1200	GLN	0	0.007	0.013	56.584	-0.001	-0.001	0.000	0.000	0.000
40	A	1201	ARG	1	0.811	0.879	53.791	-0.029	-0.029	0.000	0.000	0.000
41	A	1202	VAL	0	-0.010	0.000	58.500	-0.001	-0.001	0.000	0.000	0.000
42	A	1203	ARG	1	0.810	0.884	57.616	-0.024	-0.024	0.000	0.000	0.000
43	A	1204	VAL	0	0.017	0.017	62.630	-0.001	-0.001	0.000	0.000	0.000
44	A	1205	ALA	0	0.017	0.015	64.073	-0.001	-0.001	0.000	0.000	0.000
45	A	1206	ARG	1	0.995	0.999	61.649	-0.022	-0.022	0.000	0.000	0.000
46	A	1207	CYS	0	-0.035	-0.023	65.940	-0.001	-0.001	0.000	0.000	0.000
47	A	1208	CYS	0	-0.065	-0.038	68.262	-0.001	-0.001	0.000	0.000	0.000
48	A	1209	GLU	-1	-0.933	-0.965	68.477	0.019	0.019	0.000	0.000	0.000
49	A	1210	ASP	-1	-0.919	-0.956	69.945	0.017	0.017	0.000	0.000	0.000
50	A	1211	VAL	0	-0.031	-0.022	72.642	-0.001	-0.001	0.000	0.000	0.000
51	A	1212	CYS	0	-0.031	-0.014	74.427	-0.001	-0.001	0.000	0.000	0.000
52	A	1213	ALA	0	-0.014	-0.009	75.728	0.000	0.000	0.000	0.000	0.000
53	A	1214	HIS	0	-0.024	0.002	77.077	0.000	0.000	0.000	0.000	0.000
54	A	1215	LEU	0	-0.017	-0.014	78.089	0.000	0.000	0.000	0.000	0.000
55	A	1216	VAL	0	-0.014	-0.001	80.375	0.000	0.000	0.000	0.000	0.000
56	A	1217	ASP	-1	-0.905	-0.956	80.826	0.012	0.012	0.000	0.000	0.000
57	A	1218	LEU	0	0.012	0.011	83.132	0.000	0.000	0.000	0.000	0.000
58	A	1219	PHE	0	-0.017	-0.033	82.636	0.000	0.000	0.000	0.000	0.000
59	A	1220	LEU	0	0.044	0.036	85.898	0.000	0.000	0.000	0.000	0.000
60	A	1221	VAL	0	-0.048	-0.032	87.219	0.000	0.000	0.000	0.000	0.000
61	A	1222	GLU	-1	-0.941	-0.961	89.374	0.009	0.009	0.000	0.000	0.000
62	A	1223	GLU	-1	-0.882	-0.949	89.027	0.011	0.011	0.000	0.000	0.000
63	A	1224	ILE	0	-0.039	-0.009	89.885	0.000	0.000	0.000	0.000	0.000
64	A	1225	PHE	0	-0.030	-0.019	93.585	0.000	0.000	0.000	0.000	0.000
65	A	1226	GLN	0	-0.053	-0.040	93.931	0.000	0.000	0.000	0.000	0.000
66	A	1227	THR	0	0.022	0.005	95.257	0.000	0.000	0.000	0.000	0.000
67	A	1228	ALA	0	-0.021	-0.011	97.855	0.000	0.000	0.000	0.000	0.000
68	A	1229	LYS	1	0.860	0.932	99.652	-0.008	-0.008	0.000	0.000	0.000
69	A	1230	GLU	-1	-0.927	-0.935	101.069	0.009	0.009	0.000	0.000	0.000
70	A	1231	THR	0	-0.075	-0.037	101.495	0.000	0.000	0.000	0.000	0.000
71	A	1232	LEU	0	-0.098	-0.053	103.934	0.000	0.000	0.000	0.000	0.000
72	A	1233	GLN	0	-0.010	0.010	106.703	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1162:LEU)