FMO DATABASE

FMODB ID: LZQQ9

Calculation Name: 5J8Y-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J8Y

Chain ID: C

ChEMBL ID:

UniProt ID: Q9VHA0

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-425401.41017
FMO2-HF: Nuclear repulsion	397015.838563
FMO2-HF: Total energy	-28385.571607
FMO2-MP2: Total energy	-28464.702797

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:1136:MET)

Summations of interaction energy for fragment #1(C:1136:MET)

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.
-14.662	-5.988	2.738	-4.323	-7.09	-0.014

Interaction energy analysis for fragmet #1(C:1136:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.001

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].
3	C	1138	ASP	-1	-0.909	-0.961	2.533	-9.609	-6.178	1.262	-1.949	-2.745	-0.015
4	C	1139	THR	0	-0.083	-0.059	2.624	-1.722	1.289	0.897	-1.382	-2.526	-0.009
5	C	1140	TRP	0	-0.038	0.008	2.811	-4.126	-2.208	0.574	-0.937	-1.555	0.010
6	C	1141	ASN	0	0.038	-0.008	5.927	0.245	0.245	0.000	0.000	0.000	0.000
7	C	1142	VAL	0	-0.002	-0.006	9.534	0.189	0.189	0.000	0.000	0.000	0.000
8	C	1143	TYR	0	-0.026	-0.005	10.951	0.147	0.147	0.000	0.000	0.000	0.000
9	C	1144	ASP	-1	-0.768	-0.876	6.910	-0.515	-0.515	0.000	0.000	0.000	0.000
10	C	1145	VAL	0	-0.005	0.010	9.048	0.307	0.307	0.000	0.000	0.000	0.000
11	C	1146	SER	0	0.001	-0.006	10.583	0.122	0.122	0.000	0.000	0.000	0.000
12	C	1147	GLN	0	0.043	0.030	10.881	0.010	0.010	0.000	0.000	0.000	0.000
13	C	1148	PHE	0	0.047	0.016	8.811	0.058	0.058	0.000	0.000	0.000	0.000
14	C	1149	LEU	0	-0.007	-0.007	10.862	-0.022	-0.022	0.000	0.000	0.000	0.000
15	C	1150	ARG	1	0.898	0.937	14.358	-0.176	-0.176	0.000	0.000	0.000	0.000
16	C	1151	VAL	0	-0.065	-0.026	11.737	-0.025	-0.025	0.000	0.000	0.000	0.000
17	C	1152	ASN	0	-0.026	-0.017	11.893	0.021	0.021	0.000	0.000	0.000	0.000
18	C	1153	ASP	-1	-0.880	-0.923	16.002	0.229	0.229	0.000	0.000	0.000	0.000
19	C	1154	CYS	0	-0.083	-0.039	16.791	-0.055	-0.055	0.000	0.000	0.000	0.000
20	C	1155	THR	0	0.053	-0.006	18.832	-0.023	-0.023	0.000	0.000	0.000	0.000
21	C	1156	ALA	0	-0.053	-0.018	19.868	-0.027	-0.027	0.000	0.000	0.000	0.000
22	C	1157	HIS	0	0.001	-0.009	19.012	-0.012	-0.012	0.000	0.000	0.000	0.000
23	C	1158	CYS	0	-0.022	0.008	15.932	-0.033	-0.033	0.000	0.000	0.000	0.000
24	C	1159	ASP	-1	-0.789	-0.847	17.893	-0.082	-0.082	0.000	0.000	0.000	0.000
25	C	1160	THR	0	0.011	0.000	20.835	-0.028	-0.028	0.000	0.000	0.000	0.000
26	C	1161	PHE	0	0.050	0.021	15.163	-0.026	-0.026	0.000	0.000	0.000	0.000
27	C	1162	SER	0	0.010	-0.014	17.175	-0.059	-0.059	0.000	0.000	0.000	0.000
28	C	1163	ARG	1	0.788	0.869	18.112	0.032	0.032	0.000	0.000	0.000	0.000
29	C	1164	ASN	0	-0.080	-0.044	20.024	-0.018	-0.018	0.000	0.000	0.000	0.000
30	C	1165	LYS	1	0.922	0.962	17.048	0.361	0.361	0.000	0.000	0.000	0.000
31	C	1166	ILE	0	-0.013	-0.003	13.414	-0.072	-0.072	0.000	0.000	0.000	0.000
32	C	1167	ASP	-1	-0.783	-0.890	10.930	-1.087	-1.087	0.000	0.000	0.000	0.000
33	C	1168	GLY	0	0.058	0.023	7.705	0.213	0.213	0.000	0.000	0.000	0.000
34	C	1169	LYS	1	0.920	0.958	8.616	1.023	1.023	0.000	0.000	0.000	0.000
35	C	1170	ARG	1	0.816	0.883	10.297	0.518	0.518	0.000	0.000	0.000	0.000
36	C	1171	LEU	0	0.001	-0.011	9.004	0.119	0.119	0.000	0.000	0.000	0.000
37	C	1172	LEU	0	0.007	-0.002	6.306	0.225	0.225	0.000	0.000	0.000	0.000
38	C	1173	GLN	0	-0.020	-0.003	10.971	0.019	0.019	0.000	0.000	0.000	0.000
39	C	1174	LEU	0	-0.090	-0.013	14.234	0.059	0.059	0.000	0.000	0.000	0.000
40	C	1175	THR	0	0.020	-0.011	16.450	0.042	0.042	0.000	0.000	0.000	0.000
41	C	1176	LYS	1	0.928	0.928	19.370	-0.032	-0.032	0.000	0.000	0.000	0.000
42	C	1177	ASP	-1	-0.874	-0.939	21.455	-0.060	-0.060	0.000	0.000	0.000	0.000
43	C	1178	ASP	-1	-0.787	-0.848	19.629	-0.216	-0.216	0.000	0.000	0.000	0.000
44	C	1179	ILE	0	-0.023	-0.011	17.004	0.004	0.004	0.000	0.000	0.000	0.000
45	C	1180	MET	0	-0.014	0.007	20.796	0.017	0.017	0.000	0.000	0.000	0.000
46	C	1181	PRO	0	0.028	0.015	24.089	0.012	0.012	0.000	0.000	0.000	0.000
47	C	1182	LEU	0	-0.038	-0.004	18.743	0.003	0.003	0.000	0.000	0.000	0.000
48	C	1183	LEU	0	-0.027	-0.010	20.670	0.016	0.016	0.000	0.000	0.000	0.000
49	C	1184	GLY	0	-0.033	-0.015	24.394	0.012	0.012	0.000	0.000	0.000	0.000
50	C	1185	MET	0	-0.012	-0.012	27.191	0.004	0.004	0.000	0.000	0.000	0.000
51	C	1186	LYS	1	0.946	0.985	26.773	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	1187	VAL	0	0.094	0.030	25.883	0.007	0.007	0.000	0.000	0.000	0.000
53	C	1188	GLY	0	0.011	0.015	25.331	0.006	0.006	0.000	0.000	0.000	0.000
54	C	1189	PRO	0	-0.009	-0.024	23.145	0.014	0.014	0.000	0.000	0.000	0.000
55	C	1190	ALA	0	0.063	0.030	21.441	0.012	0.012	0.000	0.000	0.000	0.000
56	C	1191	LEU	0	-0.033	-0.024	20.713	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1192	LYS	1	0.989	0.994	20.172	-0.135	-0.135	0.000	0.000	0.000	0.000
58	C	1193	ILE	0	0.041	0.023	16.114	0.031	0.031	0.000	0.000	0.000	0.000
59	C	1194	SER	0	-0.028	-0.005	15.764	0.001	0.001	0.000	0.000	0.000	0.000
60	C	1195	ASP	-1	-0.951	-0.963	16.167	0.231	0.231	0.000	0.000	0.000	0.000
61	C	1196	LEU	0	0.023	0.017	12.758	0.030	0.030	0.000	0.000	0.000	0.000
62	C	1197	ILE	0	0.001	-0.015	11.476	0.085	0.085	0.000	0.000	0.000	0.000
63	C	1198	ALA	0	-0.011	-0.005	11.364	-0.018	-0.018	0.000	0.000	0.000	0.000
64	C	1199	GLN	0	0.046	0.017	12.413	0.051	0.051	0.000	0.000	0.000	0.000
65	C	1200	LEU	0	-0.062	-0.024	5.591	0.118	0.118	0.000	0.000	0.000	0.000
66	C	1201	LYS	1	0.845	0.915	7.562	0.250	0.250	0.000	0.000	0.000	0.000
67	C	1202	CYS	0	-0.041	-0.004	9.528	-0.025	-0.025	0.000	0.000	0.000	0.000
68	C	1203	LYS	1	0.907	0.964	8.422	-1.260	-1.260	0.000	0.000	0.000	0.000
69	C	1204	VAL	0	0.003	0.008	3.661	-0.038	0.276	0.005	-0.055	-0.264	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1136:MET)