FMO DATABASE

FMODB ID: 7GJMK

Calculation Name: 4JQ5-A-Xray322

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4JQ5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9BVL2

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	86
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-521299.755915
FMO2-HF: Nuclear repulsion	485977.754426
FMO2-HF: Total energy	-35322.001489
FMO2-MP2: Total energy	-35425.001619

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:326:ACE )

Summations of interaction energy for fragment #1(A:326: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.
-0.022	1.398	0.079	-0.607	-0.893	0

Interaction energy analysis for fragmet #1(A:326:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.011

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	328	PRO	0	0.016	0.008	3.208	0.516	1.755	0.079	-0.582	-0.737
4	A	329	ALA	0	0.035	0.006	4.279	-0.043	0.054	0.000	-0.011	-0.086
5	A	330	ASP	-1	-0.892	-0.944	4.709	-1.320	-1.236	0.000	-0.014	-0.070
6	A	331	TYR	0	0.029	0.019	6.723	0.239	0.239	0.000	0.000	0.000
7	A	332	PHE	0	0.035	0.001	8.918	0.130	0.130	0.000	0.000	0.000
8	A	333	ARG	1	0.937	0.975	6.260	0.399	0.399	0.000	0.000	0.000
9	A	334	ILE	0	0.014	0.010	10.915	0.048	0.048	0.000	0.000	0.000
10	A	335	LEU	0	-0.042	-0.019	12.902	0.043	0.043	0.000	0.000	0.000
11	A	336	VAL	0	-0.008	0.005	14.022	0.030	0.030	0.000	0.000	0.000
12	A	337	GLN	0	0.031	0.016	15.111	0.009	0.009	0.000	0.000	0.000
13	A	338	GLN	0	-0.016	-0.005	16.971	-0.003	-0.003	0.000	0.000	0.000
14	A	339	PHE	0	0.001	-0.012	18.675	0.016	0.016	0.000	0.000	0.000
15	A	340	GLU	-1	-0.927	-0.961	18.805	-0.026	-0.026	0.000	0.000	0.000
16	A	341	VAL	0	0.011	0.003	20.907	0.007	0.007	0.000	0.000	0.000
17	A	342	GLN	0	-0.039	-0.019	22.899	0.008	0.008	0.000	0.000	0.000
18	A	343	LEU	0	0.006	0.004	24.395	0.007	0.007	0.000	0.000	0.000
19	A	344	GLN	0	-0.037	-0.019	25.429	0.004	0.004	0.000	0.000	0.000
20	A	345	GLN	0	0.001	-0.001	27.188	0.003	0.003	0.000	0.000	0.000
21	A	346	TYR	0	0.033	0.012	28.830	0.004	0.004	0.000	0.000	0.000
22	A	347	ARG	1	0.941	0.965	29.161	0.027	0.027	0.000	0.000	0.000
23	A	348	GLN	0	0.024	0.027	31.595	0.001	0.001	0.000	0.000	0.000
24	A	349	GLN	0	-0.005	-0.014	32.695	0.001	0.001	0.000	0.000	0.000
25	A	350	ILE	0	-0.027	-0.016	34.334	0.002	0.002	0.000	0.000	0.000
26	A	351	GLU	-1	-0.897	-0.945	34.650	-0.020	-0.020	0.000	0.000	0.000
27	A	352	GLU	-1	-1.006	-0.986	37.563	-0.032	-0.032	0.000	0.000	0.000
28	A	353	LEU	0	-0.031	-0.035	39.490	0.001	0.001	0.000	0.000	0.000
29	A	354	GLU	-1	-0.925	-0.957	39.505	-0.013	-0.013	0.000	0.000	0.000
30	A	355	ASN	0	0.009	-0.006	40.253	0.003	0.003	0.000	0.000	0.000
31	A	356	HIS	0	-0.040	-0.007	43.450	0.001	0.001	0.000	0.000	0.000
32	A	357	LEU	0	0.001	-0.007	45.388	0.001	0.001	0.000	0.000	0.000
33	A	358	ALA	0	-0.023	-0.005	46.357	0.001	0.001	0.000	0.000	0.000
34	A	359	THR	0	-0.039	-0.024	47.069	0.001	0.001	0.000	0.000	0.000
35	A	360	GLN	0	-0.071	-0.036	49.453	0.000	0.000	0.000	0.000	0.000
36	A	361	ALA	0	-0.016	-0.002	51.200	0.000	0.000	0.000	0.000	0.000
37	A	362	ASN	0	-0.065	-0.023	51.927	0.001	0.001	0.000	0.000	0.000
38	A	363	ASN	0	0.002	0.014	53.925	0.001	0.001	0.000	0.000	0.000
39	A	364	SER	0	-0.055	-0.035	55.531	0.000	0.000	0.000	0.000	0.000
40	A	365	HIS	0	0.031	0.016	55.937	0.000	0.000	0.000	0.000	0.000
41	A	366	ILE	0	0.043	0.034	50.083	0.000	0.000	0.000	0.000	0.000
42	A	367	THR	0	0.001	0.006	53.860	0.001	0.001	0.000	0.000	0.000
43	A	368	PRO	0	0.015	-0.016	53.241	-0.001	-0.001	0.000	0.000	0.000
44	A	369	GLN	0	0.004	0.006	52.467	0.000	0.000	0.000	0.000	0.000
45	A	370	ASP	-1	-0.814	-0.920	50.132	-0.018	-0.018	0.000	0.000	0.000
46	A	371	LEU	0	-0.002	-0.012	47.932	-0.001	-0.001	0.000	0.000	0.000
47	A	372	SER	0	-0.020	0.001	47.772	-0.001	-0.001	0.000	0.000	0.000
48	A	373	MET	0	0.005	-0.007	47.011	-0.001	-0.001	0.000	0.000	0.000
49	A	374	ALA	0	0.019	0.019	44.325	-0.002	-0.002	0.000	0.000	0.000
50	A	375	MET	0	0.025	0.002	42.892	-0.001	-0.001	0.000	0.000	0.000
51	A	376	GLN	0	0.009	0.014	42.436	0.000	0.000	0.000	0.000	0.000
52	A	377	LYS	1	0.959	0.976	38.636	0.033	0.033	0.000	0.000	0.000
53	A	378	ILE	0	0.029	0.036	38.120	-0.003	-0.003	0.000	0.000	0.000
54	A	379	TYR	0	-0.006	-0.005	37.430	-0.002	-0.002	0.000	0.000	0.000
55	A	380	GLN	0	-0.042	-0.014	36.622	-0.003	-0.003	0.000	0.000	0.000
56	A	381	THR	0	-0.003	-0.023	33.778	-0.004	-0.004	0.000	0.000	0.000
57	A	382	PHE	0	-0.006	-0.006	31.542	-0.004	-0.004	0.000	0.000	0.000
58	A	383	VAL	0	0.003	0.003	32.381	-0.002	-0.002	0.000	0.000	0.000
59	A	384	ALA	0	-0.015	-0.001	31.578	-0.004	-0.004	0.000	0.000	0.000
60	A	385	LEU	0	0.004	0.002	26.912	-0.006	-0.006	0.000	0.000	0.000
61	A	386	ALA	0	0.006	0.006	27.576	-0.004	-0.004	0.000	0.000	0.000
62	A	387	ALA	0	0.010	0.005	27.739	-0.004	-0.004	0.000	0.000	0.000
63	A	388	GLN	0	-0.035	-0.019	24.615	-0.016	-0.016	0.000	0.000	0.000
64	A	389	LEU	0	-0.013	-0.011	23.414	-0.010	-0.010	0.000	0.000	0.000
65	A	390	GLN	0	0.038	0.016	23.176	-0.002	-0.002	0.000	0.000	0.000
66	A	391	SER	0	-0.012	0.003	22.058	-0.010	-0.010	0.000	0.000	0.000
67	A	392	ILE	0	0.000	-0.001	17.942	-0.014	-0.014	0.000	0.000	0.000
68	A	393	HIS	0	-0.005	-0.010	18.653	-0.007	-0.007	0.000	0.000	0.000
69	A	394	GLU	-1	-0.932	-0.970	20.201	-0.082	-0.082	0.000	0.000	0.000
70	A	395	ASN	0	-0.001	0.000	15.731	-0.014	-0.014	0.000	0.000	0.000
71	A	396	VAL	0	-0.009	-0.004	15.188	-0.018	-0.018	0.000	0.000	0.000
72	A	397	LYS	1	0.952	0.987	15.965	0.079	0.079	0.000	0.000	0.000
73	A	398	VAL	0	0.014	0.011	14.508	0.012	0.012	0.000	0.000	0.000
74	A	399	LEU	0	-0.004	-0.004	10.515	-0.003	-0.003	0.000	0.000	0.000
75	A	400	LYS	1	0.910	0.958	12.811	0.023	0.023	0.000	0.000	0.000
76	A	401	GLU	-1	-0.906	-0.954	15.421	-0.031	-0.031	0.000	0.000	0.000
77	A	402	GLN	0	0.002	-0.011	11.250	-0.010	-0.010	0.000	0.000	0.000
78	A	403	TYR	0	-0.040	-0.009	11.096	0.025	0.025	0.000	0.000	0.000
79	A	404	LEU	0	-0.022	-0.030	12.849	0.042	0.042	0.000	0.000	0.000
80	A	405	GLY	0	-0.026	-0.003	15.574	0.010	0.010	0.000	0.000	0.000
81	A	406	TYR	0	0.000	-0.004	10.158	-0.005	-0.005	0.000	0.000	0.000
82	A	407	ARG	1	0.921	0.965	14.093	-0.093	-0.093	0.000	0.000	0.000
83	A	408	LYS	1	0.929	0.967	15.791	-0.006	-0.006	0.000	0.000	0.000
84	A	409	MET	0	-0.003	0.019	14.783	-0.009	-0.009	0.000	0.000	0.000
85	A	410	PHE	0	-0.078	-0.051	13.282	0.010	0.010	0.000	0.000	0.000
86	A	411	LEU	-1	-0.958	-0.956	17.648	0.087	0.087	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:ACE )