FMO DATABASE

FMODB ID: 3QNNL

Calculation Name: 4DHX-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

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. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-316433.903998
FMO2-HF: Nuclear repulsion	285844.530287
FMO2-HF: Total energy	-30589.373711
FMO2-MP2: Total energy	-30673.381087

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:1161:ACE )

Summations of interaction energy for fragment #1(A:1161:ACE )

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.
0.983	1.978	-0.006	-0.45	-0.539	-0.001

Interaction energy analysis for fragmet #1(A:1161:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	1163	VAL	0	0.003	0.012	3.816	0.852	1.847	-0.006	-0.450	-0.539	-0.001
4	A	1164	LEU	0	-0.017	-0.001	6.468	0.085	0.085	0.000	0.000	0.000	0.000
5	A	1165	SER	0	0.018	0.010	9.722	0.084	0.084	0.000	0.000	0.000	0.000
6	A	1166	GLU	-1	-0.908	-0.951	11.109	-0.257	-0.257	0.000	0.000	0.000	0.000
7	A	1167	LEU	0	0.023	0.002	13.350	0.049	0.049	0.000	0.000	0.000	0.000
8	A	1168	SER	0	0.000	-0.015	10.370	0.010	0.010	0.000	0.000	0.000	0.000
9	A	1169	GLN	0	0.048	0.028	12.544	0.051	0.051	0.000	0.000	0.000	0.000
10	A	1170	GLY	0	0.015	0.004	14.023	0.022	0.022	0.000	0.000	0.000	0.000
11	A	1171	LEU	0	0.002	-0.001	16.469	0.016	0.016	0.000	0.000	0.000	0.000
12	A	1172	ALA	0	-0.008	-0.002	15.401	0.015	0.015	0.000	0.000	0.000	0.000
13	A	1173	VAL	0	-0.008	-0.004	17.324	0.008	0.008	0.000	0.000	0.000	0.000
14	A	1174	GLU	-1	-0.889	-0.941	19.528	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	1175	LEU	0	-0.035	-0.016	20.038	0.005	0.005	0.000	0.000	0.000	0.000
16	A	1176	MET	0	0.002	-0.003	20.338	0.005	0.005	0.000	0.000	0.000	0.000
17	A	1177	GLU	-1	-0.891	-0.950	22.559	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	1178	ARG	1	0.870	0.927	25.208	0.009	0.009	0.000	0.000	0.000	0.000
19	A	1179	VAL	0	0.020	0.015	25.099	0.001	0.001	0.000	0.000	0.000	0.000
20	A	1180	MET	0	-0.032	0.005	26.278	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1181	MET	0	0.004	-0.007	28.096	0.000	0.000	0.000	0.000	0.000	0.000
22	A	1182	GLU	-1	-0.972	-0.994	30.679	0.019	0.019	0.000	0.000	0.000	0.000
23	A	1183	PHE	0	0.051	0.033	29.733	0.001	0.001	0.000	0.000	0.000	0.000
24	A	1184	VAL	0	0.016	0.015	31.772	0.000	0.000	0.000	0.000	0.000	0.000
25	A	1185	ARG	1	0.913	0.954	34.242	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	1186	GLU	-1	-0.926	-0.961	35.244	0.022	0.022	0.000	0.000	0.000	0.000
27	A	1187	THR	0	-0.020	-0.015	35.322	0.001	0.001	0.000	0.000	0.000	0.000
28	A	1188	CYS	0	-0.055	-0.038	37.591	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	1189	SER	0	-0.049	-0.014	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1190	GLN	0	-0.013	-0.013	41.302	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1191	GLU	-1	-0.918	-0.963	40.904	0.018	0.018	0.000	0.000	0.000	0.000
32	A	1192	LEU	0	-0.024	-0.009	43.664	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	1193	LYS	1	0.964	0.984	45.829	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	1194	ASN	0	0.058	0.029	44.789	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1195	ALA	0	0.004	0.008	47.964	0.000	0.000	0.000	0.000	0.000	0.000
36	A	1196	VAL	0	0.002	-0.005	49.790	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1197	GLU	-1	-0.954	-0.968	51.155	0.013	0.013	0.000	0.000	0.000	0.000
38	A	1198	THR	0	-0.047	-0.046	51.522	0.000	0.000	0.000	0.000	0.000	0.000
39	A	1199	ASP	-1	-0.860	-0.932	53.892	0.006	0.006	0.000	0.000	0.000	0.000
40	A	1200	GLN	0	0.013	0.017	55.784	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	1201	ARG	1	0.921	0.960	53.182	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	1202	VAL	0	-0.008	0.007	57.340	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1203	ARG	1	0.859	0.915	57.896	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	1204	VAL	0	0.014	0.014	61.790	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1205	ALA	0	0.014	0.009	63.137	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1206	ARG	1	0.991	0.995	60.822	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	1207	CYS	0	-0.033	-0.018	65.294	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1208	CYS	0	-0.051	-0.028	67.477	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1209	GLU	-1	-0.949	-0.968	67.605	0.007	0.007	0.000	0.000	0.000	0.000
50	A	1210	ASP	-1	-0.910	-0.956	69.797	0.005	0.005	0.000	0.000	0.000	0.000
51	A	1211	VAL	0	-0.032	-0.019	71.869	0.000	0.000	0.000	0.000	0.000	0.000
52	A	1212	CYS	0	-0.049	-0.020	73.523	0.000	0.000	0.000	0.000	0.000	0.000
53	A	1213	ALA	0	0.010	-0.004	74.799	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1214	HIS	0	-0.019	-0.002	76.256	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1215	LEU	0	-0.016	-0.010	77.604	0.000	0.000	0.000	0.000	0.000	0.000
56	A	1216	VAL	0	-0.013	0.003	79.293	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1217	ASP	-1	-0.876	-0.944	80.053	0.004	0.004	0.000	0.000	0.000	0.000
58	A	1218	LEU	0	-0.015	0.001	82.309	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1219	PHE	0	-0.019	-0.033	81.718	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1220	LEU	0	0.039	0.034	84.683	0.000	0.000	0.000	0.000	0.000	0.000
61	A	1221	VAL	0	-0.052	-0.031	86.392	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1222	GLU	-1	-0.975	-0.975	88.585	0.003	0.003	0.000	0.000	0.000	0.000
63	A	1223	GLU	-1	-0.888	-0.958	88.234	0.004	0.004	0.000	0.000	0.000	0.000
64	A	1224	ILE	0	-0.060	-0.030	88.866	0.000	0.000	0.000	0.000	0.000	0.000
65	A	1225	PHE	0	-0.048	-0.026	92.650	0.000	0.000	0.000	0.000	0.000	0.000
66	A	1226	GLN	0	-0.013	-0.026	93.639	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1227	THR	0	0.042	0.032	94.456	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1228	ALA	0	-0.021	-0.011	96.899	0.000	0.000	0.000	0.000	0.000	0.000
69	A	1229	LYS	1	0.886	0.942	98.828	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	1230	GLU	-1	-0.921	-0.934	99.768	0.004	0.004	0.000	0.000	0.000	0.000
71	A	1231	THR	0	-0.087	-0.044	100.392	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1232	LEU	0	-0.101	-0.014	102.951	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1233	GLN	0	-0.053	-0.054	105.731	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1234	NME	0	0.037	0.022	106.469	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1161:ACE )