FMO DATABASE

FMODB ID: M3GGZ

Calculation Name: 4JQ5-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

Ligand Name:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 448

ligand 3-letter code:
Warning: Undefined variable $Ligand in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

Warning: Trying to access array offset on value of type null in /home/FMODBwui_src/fmodbwui/detail.php on line 449

PDB ID: 4JQ5

Chain ID: A

ChEMBL ID:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

UniProt ID: Q9BVL2

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	85
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-518089.433087
FMO2-HF: Nuclear repulsion	482918.111711
FMO2-HF: Total energy	-35171.321376
FMO2-MP2: Total energy	-35273.854612

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:327:ALA)

Summations of interaction energy for fragment #1(A:327:ALA)

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.
-4.175	-0.892	0.165	-1.405	-2.044	-0.003

Interaction energy analysis for fragmet #1(A:327:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	329	ALA	0	0.026	0.005	3.474	-2.295	-0.883	-0.004	-0.574	-0.835	0.002
4	A	330	ASP	-1	-0.839	-0.909	2.910	-5.128	-3.453	0.170	-0.784	-1.061	-0.005
5	A	331	TYR	0	0.012	0.009	4.390	0.822	1.018	-0.001	-0.047	-0.148	0.000
6	A	332	PHE	0	0.035	0.001	6.348	0.468	0.468	0.000	0.000	0.000	0.000
7	A	333	ARG	1	0.872	0.928	5.539	1.893	1.893	0.000	0.000	0.000	0.000
8	A	334	ILE	0	0.009	0.008	7.723	0.176	0.176	0.000	0.000	0.000	0.000
9	A	335	LEU	0	-0.037	-0.015	10.477	0.147	0.147	0.000	0.000	0.000	0.000
10	A	336	VAL	0	-0.008	0.002	12.241	0.089	0.089	0.000	0.000	0.000	0.000
11	A	337	GLN	0	0.029	0.015	13.323	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	338	GLN	0	-0.026	-0.007	14.651	0.019	0.019	0.000	0.000	0.000	0.000
13	A	339	PHE	0	0.006	-0.010	16.538	0.046	0.046	0.000	0.000	0.000	0.000
14	A	340	GLU	-1	-0.923	-0.959	17.904	-0.227	-0.227	0.000	0.000	0.000	0.000
15	A	341	VAL	0	0.006	-0.001	19.043	0.025	0.025	0.000	0.000	0.000	0.000
16	A	342	GLN	0	-0.042	-0.021	20.229	0.030	0.030	0.000	0.000	0.000	0.000
17	A	343	LEU	0	0.002	0.003	22.419	0.020	0.020	0.000	0.000	0.000	0.000
18	A	344	GLN	0	-0.032	-0.012	23.781	0.006	0.006	0.000	0.000	0.000	0.000
19	A	345	GLN	0	-0.009	-0.007	25.027	0.016	0.016	0.000	0.000	0.000	0.000
20	A	346	TYR	0	0.038	0.014	26.603	0.012	0.012	0.000	0.000	0.000	0.000
21	A	347	ARG	1	0.839	0.881	28.152	0.109	0.109	0.000	0.000	0.000	0.000
22	A	348	GLN	0	0.007	0.018	29.608	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	349	GLN	0	0.004	-0.006	29.981	0.005	0.005	0.000	0.000	0.000	0.000
24	A	350	ILE	0	-0.001	-0.003	32.547	0.006	0.006	0.000	0.000	0.000	0.000
25	A	351	GLU	-1	-0.782	-0.858	32.833	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	352	GLU	-1	-0.895	-0.923	35.506	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	353	LEU	0	-0.010	-0.020	37.123	0.004	0.004	0.000	0.000	0.000	0.000
28	A	354	GLU	-1	-0.929	-0.959	38.172	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	355	ASN	0	-0.040	-0.041	38.371	0.005	0.005	0.000	0.000	0.000	0.000
30	A	356	HIS	0	-0.044	-0.002	41.497	0.000	0.000	0.000	0.000	0.000	0.000
31	A	357	LEU	0	-0.011	-0.018	43.300	0.003	0.003	0.000	0.000	0.000	0.000
32	A	358	ALA	0	-0.025	-0.004	44.577	0.003	0.003	0.000	0.000	0.000	0.000
33	A	359	THR	0	-0.036	-0.026	45.059	0.002	0.002	0.000	0.000	0.000	0.000
34	A	360	GLN	0	-0.081	-0.044	47.396	0.000	0.000	0.000	0.000	0.000	0.000
35	A	361	ALA	0	-0.022	-0.004	49.267	0.002	0.002	0.000	0.000	0.000	0.000
36	A	362	ASN	0	-0.073	-0.022	50.490	0.002	0.002	0.000	0.000	0.000	0.000
37	A	363	ASN	0	0.015	0.005	51.965	0.001	0.001	0.000	0.000	0.000	0.000
38	A	364	SER	0	-0.062	-0.028	53.482	0.002	0.002	0.000	0.000	0.000	0.000
39	A	365	HIS	0	0.030	0.014	53.951	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	366	ILE	0	0.027	0.028	47.682	0.000	0.000	0.000	0.000	0.000	0.000
41	A	367	THR	0	0.003	-0.010	51.573	0.002	0.002	0.000	0.000	0.000	0.000
42	A	368	PRO	0	0.016	-0.013	50.928	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	369	GLN	0	-0.011	-0.005	49.146	0.001	0.001	0.000	0.000	0.000	0.000
44	A	370	ASP	-1	-0.759	-0.881	47.682	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	371	LEU	0	-0.007	-0.011	45.866	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	372	SER	0	-0.005	0.003	45.470	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	373	MET	0	0.014	0.004	44.329	0.000	0.000	0.000	0.000	0.000	0.000
48	A	374	ALA	0	0.016	0.018	41.880	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	375	MET	0	0.007	-0.001	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	376	GLN	0	-0.002	0.007	40.017	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	377	LYS	1	0.873	0.925	36.008	0.068	0.068	0.000	0.000	0.000	0.000
52	A	378	ILE	0	0.023	0.030	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	379	TYR	0	-0.007	-0.006	35.020	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	380	GLN	0	-0.033	-0.013	34.242	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	381	THR	0	0.012	-0.012	31.357	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	382	PHE	0	-0.031	-0.018	29.617	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	383	VAL	0	0.012	0.007	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	384	ALA	0	-0.011	0.002	28.591	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	385	LEU	0	-0.002	0.001	24.558	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	386	ALA	0	0.010	0.007	25.000	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	387	ALA	0	0.009	0.003	24.915	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	388	GLN	0	-0.012	-0.011	21.071	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	389	LEU	0	-0.002	-0.001	20.501	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	390	GLN	0	0.011	0.010	20.637	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	391	SER	0	-0.011	-0.001	18.246	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	392	ILE	0	0.007	0.000	15.573	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	393	HIS	0	-0.003	-0.002	15.943	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	394	GLU	-1	-0.810	-0.904	17.344	0.010	0.010	0.000	0.000	0.000	0.000
69	A	395	ASN	0	0.013	0.017	12.240	0.025	0.025	0.000	0.000	0.000	0.000
70	A	396	VAL	0	0.005	0.003	12.356	0.020	0.020	0.000	0.000	0.000	0.000
71	A	397	LYS	1	0.810	0.902	13.837	0.066	0.066	0.000	0.000	0.000	0.000
72	A	398	VAL	0	0.012	0.010	10.986	0.061	0.061	0.000	0.000	0.000	0.000
73	A	399	LEU	0	0.012	0.001	7.375	0.089	0.089	0.000	0.000	0.000	0.000
74	A	400	LYS	1	0.916	0.960	10.686	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	401	GLU	-1	-0.911	-0.954	13.640	0.258	0.258	0.000	0.000	0.000	0.000
76	A	402	GLN	0	0.018	-0.001	8.122	0.114	0.114	0.000	0.000	0.000	0.000
77	A	403	TYR	0	-0.037	-0.009	10.891	0.038	0.038	0.000	0.000	0.000	0.000
78	A	404	LEU	0	0.001	-0.017	11.705	0.010	0.010	0.000	0.000	0.000	0.000
79	A	405	GLY	0	-0.022	0.000	13.669	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	406	TYR	0	0.013	0.003	8.138	0.046	0.046	0.000	0.000	0.000	0.000
81	A	407	ARG	1	0.941	0.973	13.309	-0.396	-0.396	0.000	0.000	0.000	0.000
82	A	408	LYS	1	0.892	0.947	15.700	-0.343	-0.343	0.000	0.000	0.000	0.000
83	A	409	MET	0	-0.006	0.012	14.695	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	410	PHE	0	-0.035	-0.024	13.039	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	411	LEU	0	-0.030	0.006	18.127	-0.035	-0.035	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:327:ALA)