FMO DATABASE

FMODB ID: 9GJJ2

Calculation Name: 4JQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JQ5

Chain ID: A

ChEMBL ID:

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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-518373.240866
FMO2-HF: Nuclear repulsion	483202.418902
FMO2-HF: Total energy	-35170.821964
FMO2-MP2: Total energy	-35273.387655

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.
-3.715	-1.052	0.105	-0.97	-1.798	0.001

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 : 0.045 / q_NPA : 0.017

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	A	329	ALA	0	0.034	0.005	3.586	-2.499	-1.087	-0.004	-0.587	-0.821	0.002
4	A	330	ASP	-1	-0.898	-0.948	2.964	-4.017	-2.958	0.110	-0.337	-0.832	-0.001
5	A	331	TYR	0	0.027	0.018	4.403	0.808	1.000	-0.001	-0.046	-0.145	0.000
6	A	332	PHE	0	0.035	0.001	6.351	0.440	0.440	0.000	0.000	0.000	0.000
7	A	333	ARG	1	0.936	0.975	5.920	1.531	1.531	0.000	0.000	0.000	0.000
8	A	334	ILE	0	0.016	0.010	8.195	0.159	0.159	0.000	0.000	0.000	0.000
9	A	335	LEU	0	-0.045	-0.020	10.490	0.134	0.134	0.000	0.000	0.000	0.000
10	A	336	VAL	0	-0.005	0.006	12.267	0.081	0.081	0.000	0.000	0.000	0.000
11	A	337	GLN	0	0.031	0.017	13.349	0.008	0.008	0.000	0.000	0.000	0.000
12	A	338	GLN	0	-0.018	-0.006	14.663	0.011	0.011	0.000	0.000	0.000	0.000
13	A	339	PHE	0	0.003	-0.011	16.554	0.042	0.042	0.000	0.000	0.000	0.000
14	A	340	GLU	-1	-0.928	-0.962	18.009	-0.191	-0.191	0.000	0.000	0.000	0.000
15	A	341	VAL	0	0.011	0.003	18.928	0.022	0.022	0.000	0.000	0.000	0.000
16	A	342	GLN	0	-0.040	-0.020	20.484	0.028	0.028	0.000	0.000	0.000	0.000
17	A	343	LEU	0	0.008	0.005	22.437	0.019	0.019	0.000	0.000	0.000	0.000
18	A	344	GLN	0	-0.038	-0.019	23.774	0.005	0.005	0.000	0.000	0.000	0.000
19	A	345	GLN	0	0.003	0.000	25.042	0.010	0.010	0.000	0.000	0.000	0.000
20	A	346	TYR	0	0.031	0.011	26.614	0.012	0.012	0.000	0.000	0.000	0.000
21	A	347	ARG	1	0.942	0.965	27.787	0.100	0.100	0.000	0.000	0.000	0.000
22	A	348	GLN	0	0.024	0.027	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	349	GLN	0	-0.007	-0.014	30.120	0.004	0.004	0.000	0.000	0.000	0.000
24	A	350	ILE	0	-0.020	-0.014	32.511	0.006	0.006	0.000	0.000	0.000	0.000
25	A	351	GLU	-1	-0.901	-0.947	33.294	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	352	GLU	-1	-1.006	-0.986	35.513	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	353	LEU	0	-0.033	-0.035	37.346	0.004	0.004	0.000	0.000	0.000	0.000
28	A	354	GLU	-1	-0.922	-0.957	37.988	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	355	ASN	0	0.007	-0.007	38.656	0.005	0.005	0.000	0.000	0.000	0.000
30	A	356	HIS	0	-0.039	-0.007	41.509	0.001	0.001	0.000	0.000	0.000	0.000
31	A	357	LEU	0	0.002	-0.007	43.314	0.003	0.003	0.000	0.000	0.000	0.000
32	A	358	ALA	0	-0.023	-0.006	44.594	0.002	0.002	0.000	0.000	0.000	0.000
33	A	359	THR	0	-0.038	-0.023	45.186	0.002	0.002	0.000	0.000	0.000	0.000
34	A	360	GLN	0	-0.071	-0.035	47.408	0.001	0.001	0.000	0.000	0.000	0.000
35	A	361	ALA	0	-0.016	-0.003	49.274	0.002	0.002	0.000	0.000	0.000	0.000
36	A	362	ASN	0	-0.065	-0.023	50.394	0.003	0.003	0.000	0.000	0.000	0.000
37	A	363	ASN	0	0.005	0.015	51.994	0.001	0.001	0.000	0.000	0.000	0.000
38	A	364	SER	0	-0.056	-0.035	53.498	0.001	0.001	0.000	0.000	0.000	0.000
39	A	365	HIS	0	0.029	0.015	53.967	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	366	ILE	0	0.043	0.034	47.974	0.000	0.000	0.000	0.000	0.000	0.000
41	A	367	THR	0	0.002	0.007	51.578	0.002	0.002	0.000	0.000	0.000	0.000
42	A	368	PRO	0	0.015	-0.016	50.936	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	369	GLN	0	0.004	0.005	49.780	0.001	0.001	0.000	0.000	0.000	0.000
44	A	370	ASP	-1	-0.815	-0.920	47.686	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	371	LEU	0	-0.002	-0.013	45.852	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	372	SER	0	-0.022	0.000	45.478	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	373	MET	0	0.009	-0.006	44.325	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	374	ALA	0	0.016	0.019	41.889	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	375	MET	0	0.027	0.003	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	376	GLN	0	0.008	0.014	40.023	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	377	LYS	1	0.958	0.976	35.826	0.064	0.064	0.000	0.000	0.000	0.000
52	A	378	ILE	0	0.030	0.036	35.993	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	379	TYR	0	-0.006	-0.005	35.026	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	380	GLN	0	-0.040	-0.014	33.689	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	381	THR	0	-0.005	-0.024	31.348	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	382	PHE	0	-0.006	-0.006	29.598	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	383	VAL	0	0.004	0.003	29.860	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	384	ALA	0	-0.014	-0.001	28.556	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	385	LEU	0	0.001	0.002	24.608	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	386	ALA	0	0.010	0.007	25.002	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	387	ALA	0	0.009	0.005	24.858	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	388	GLN	0	-0.038	-0.020	21.477	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	389	LEU	0	-0.011	-0.010	20.453	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	390	GLN	0	0.037	0.016	20.574	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	391	SER	0	-0.009	0.004	18.139	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	392	ILE	0	-0.001	-0.001	15.536	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	393	HIS	0	-0.002	-0.009	15.874	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	394	GLU	-1	-0.933	-0.970	17.269	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	395	ASN	0	-0.001	0.000	12.133	0.035	0.035	0.000	0.000	0.000	0.000
70	A	396	VAL	0	-0.003	-0.001	12.273	0.023	0.023	0.000	0.000	0.000	0.000
71	A	397	LYS	1	0.949	0.986	13.678	0.037	0.037	0.000	0.000	0.000	0.000
72	A	398	VAL	0	0.014	0.011	10.849	0.064	0.064	0.000	0.000	0.000	0.000
73	A	399	LEU	0	0.000	-0.001	7.315	0.085	0.085	0.000	0.000	0.000	0.000
74	A	400	LYS	1	0.911	0.958	10.523	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	401	GLU	-1	-0.908	-0.954	13.473	0.231	0.231	0.000	0.000	0.000	0.000
76	A	402	GLN	0	0.008	-0.008	7.890	0.142	0.142	0.000	0.000	0.000	0.000
77	A	403	TYR	0	-0.033	-0.006	10.730	0.041	0.041	0.000	0.000	0.000	0.000
78	A	404	LEU	0	-0.024	-0.031	11.550	0.008	0.008	0.000	0.000	0.000	0.000
79	A	405	GLY	0	-0.024	-0.003	13.545	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	406	TYR	0	0.014	0.004	8.117	0.034	0.034	0.000	0.000	0.000	0.000
81	A	407	ARG	1	0.930	0.973	13.196	-0.405	-0.405	0.000	0.000	0.000	0.000
82	A	408	LYS	1	0.919	0.961	15.574	-0.326	-0.326	0.000	0.000	0.000	0.000
83	A	409	MET	0	-0.003	0.013	14.269	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	410	PHE	0	-0.032	-0.023	13.497	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	411	LEU	0	-0.035	0.003	18.038	-0.034	-0.034	0.000	0.000	0.000	0.000

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