FMO DATABASE

FMODB ID: 8513Y

Calculation Name: 1JPX-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JPX

Chain ID: G

ChEMBL ID:

UniProt ID: S4WCF9

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	56
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-296221.781017
FMO2-HF: Nuclear repulsion	273082.295258
FMO2-HF: Total energy	-23139.485759
FMO2-MP2: Total energy	-23208.875665

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(G:6:GLY)

Summations of interaction energy for fragment #1(G:6:GLY)

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.
-2.128	1.266	0.139	-1.385	-2.149	0.003

Interaction energy analysis for fragmet #1(G:6:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.014

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	G	8	VAL	0	0.064	0.023	3.289	-2.809	-0.782	0.051	-0.969	-1.109	0.005
4	G	9	GLN	0	0.021	0.022	2.964	-1.329	-0.213	0.089	-0.357	-0.849	-0.002
5	G	10	GLN	0	0.012	-0.018	4.405	0.785	1.036	-0.001	-0.059	-0.191	0.000
6	G	11	GLN	0	-0.058	-0.027	6.327	0.600	0.600	0.000	0.000	0.000	0.000
7	G	12	GLN	0	0.064	0.039	7.588	0.199	0.199	0.000	0.000	0.000	0.000
8	G	13	GLN	0	-0.041	-0.009	7.820	-0.136	-0.136	0.000	0.000	0.000	0.000
9	G	14	LEU	0	-0.029	-0.022	10.314	0.125	0.125	0.000	0.000	0.000	0.000
10	G	15	LEU	0	0.023	0.022	12.135	0.069	0.069	0.000	0.000	0.000	0.000
11	G	16	ASP	-1	-0.853	-0.930	13.545	-0.277	-0.277	0.000	0.000	0.000	0.000
12	G	17	VAL	0	-0.088	-0.041	14.282	0.044	0.044	0.000	0.000	0.000	0.000
13	G	18	VAL	0	0.039	0.009	16.708	0.034	0.034	0.000	0.000	0.000	0.000
14	G	19	LYS	1	0.937	0.980	17.423	0.144	0.144	0.000	0.000	0.000	0.000
15	G	20	ARG	1	0.916	0.955	17.612	0.237	0.237	0.000	0.000	0.000	0.000
16	G	21	GLN	0	-0.047	-0.026	20.599	0.019	0.019	0.000	0.000	0.000	0.000
17	G	22	GLN	0	0.052	0.042	22.529	0.011	0.011	0.000	0.000	0.000	0.000
18	G	23	GLU	-1	-0.922	-0.975	22.522	-0.127	-0.127	0.000	0.000	0.000	0.000
19	G	24	LEU	0	-0.007	-0.006	25.126	0.008	0.008	0.000	0.000	0.000	0.000
20	G	25	LEU	0	0.016	0.003	26.185	0.008	0.008	0.000	0.000	0.000	0.000
21	G	26	ARG	1	0.984	0.993	25.922	0.073	0.073	0.000	0.000	0.000	0.000
22	G	27	LEU	0	-0.015	0.002	28.988	0.006	0.006	0.000	0.000	0.000	0.000
23	G	28	THR	0	-0.047	-0.011	30.393	0.005	0.005	0.000	0.000	0.000	0.000
24	G	29	VAL	0	0.023	0.028	32.207	0.005	0.005	0.000	0.000	0.000	0.000
25	G	30	TRP	0	-0.026	-0.012	34.268	0.004	0.004	0.000	0.000	0.000	0.000
26	G	31	GLY	0	-0.041	-0.022	35.825	0.003	0.003	0.000	0.000	0.000	0.000
27	G	32	THR	0	-0.090	-0.045	36.211	0.003	0.003	0.000	0.000	0.000	0.000
28	G	33	LYS	1	0.765	0.869	38.524	0.033	0.033	0.000	0.000	0.000	0.000
29	G	48	GLN	0	0.054	0.004	44.571	-0.001	-0.001	0.000	0.000	0.000	0.000
30	G	49	GLU	-1	-0.928	-0.962	41.682	-0.015	-0.015	0.000	0.000	0.000	0.000
31	G	50	TRP	0	0.037	0.013	36.515	0.001	0.001	0.000	0.000	0.000	0.000
32	G	51	DGL	-1	-0.675	-0.809	38.096	-0.030	-0.030	0.000	0.000	0.000	0.000
33	G	52	ARG	1	0.890	0.951	39.187	0.017	0.017	0.000	0.000	0.000	0.000
34	G	53	LYS	1	0.817	0.899	36.226	0.018	0.018	0.000	0.000	0.000	0.000
35	G	54	VAL	0	0.021	-0.009	33.532	0.000	0.000	0.000	0.000	0.000	0.000
36	G	55	ASP	-1	-0.855	-0.912	33.356	-0.031	-0.031	0.000	0.000	0.000	0.000
37	G	56	PHE	0	-0.002	-0.019	33.141	-0.001	-0.001	0.000	0.000	0.000	0.000
38	G	57	LEU	0	-0.052	-0.023	29.296	0.001	0.001	0.000	0.000	0.000	0.000
39	G	58	GLU	-1	-0.919	-0.962	28.709	-0.052	-0.052	0.000	0.000	0.000	0.000
40	G	59	GLU	-1	-0.936	-0.948	28.597	-0.019	-0.019	0.000	0.000	0.000	0.000
41	G	60	ASN	0	-0.029	-0.017	26.509	0.006	0.006	0.000	0.000	0.000	0.000
42	G	61	ILE	0	0.013	0.004	23.253	0.003	0.003	0.000	0.000	0.000	0.000
43	G	62	THR	0	-0.036	-0.024	23.261	-0.012	-0.012	0.000	0.000	0.000	0.000
44	G	63	ALA	0	0.005	0.011	23.536	-0.001	-0.001	0.000	0.000	0.000	0.000
45	G	64	LEU	0	0.018	-0.001	21.478	0.002	0.002	0.000	0.000	0.000	0.000
46	G	65	LEU	0	-0.077	-0.034	18.780	-0.004	-0.004	0.000	0.000	0.000	0.000
47	G	66	GLU	-1	-0.932	-0.962	18.455	-0.003	-0.003	0.000	0.000	0.000	0.000
48	G	67	GLU	-1	-0.894	-0.951	18.900	0.040	0.040	0.000	0.000	0.000	0.000
49	G	68	ALA	0	-0.039	-0.022	15.706	0.026	0.026	0.000	0.000	0.000	0.000
50	G	69	GLN	0	-0.022	-0.004	13.569	-0.030	-0.030	0.000	0.000	0.000	0.000
51	G	70	ILE	0	0.009	-0.007	14.587	0.024	0.024	0.000	0.000	0.000	0.000
52	G	71	GLN	0	-0.085	-0.046	13.030	-0.020	-0.020	0.000	0.000	0.000	0.000
53	G	72	GLN	0	-0.009	-0.022	7.363	0.237	0.237	0.000	0.000	0.000	0.000
54	G	73	GLU	-1	-0.969	-0.965	10.362	0.058	0.058	0.000	0.000	0.000	0.000
55	G	74	LYS	1	0.873	0.949	12.357	-0.179	-0.179	0.000	0.000	0.000	0.000
56	G	75	ASN	0	-0.015	0.002	8.440	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:6:GLY)