FMO DATABASE

FMODB ID: 1JQ9Z

Calculation Name: 4XPM-B-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPM

Chain ID: B

ChEMBL ID:

UniProt ID: Q02205

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-364006.67013
FMO2-HF: Nuclear repulsion	339090.428596
FMO2-HF: Total energy	-24916.241534
FMO2-MP2: Total energy	-24990.632814

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(B:7:ACE )

Summations of interaction energy for fragment #1(B:7: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.
2.255	3.2	-0.007	-0.453	-0.486	0

Interaction energy analysis for fragmet #1(B:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.023

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].
3	B	9	ILE	0	-0.032	-0.007	3.815	1.152	2.043	-0.007	-0.433	-0.452
4	B	10	LYS	1	0.889	0.937	5.542	0.772	0.772	0.000	0.000	0.000
5	B	11	GLY	0	0.015	0.000	8.909	0.099	0.099	0.000	0.000	0.000
6	B	12	THR	0	-0.063	-0.019	11.709	-0.023	-0.023	0.000	0.000	0.000
7	B	13	ILE	0	0.046	0.023	14.413	0.014	0.014	0.000	0.000	0.000
8	B	14	ALA	0	0.015	0.024	17.841	0.005	0.005	0.000	0.000	0.000
9	B	15	PHE	0	0.018	-0.007	19.815	0.005	0.005	0.000	0.000	0.000
10	B	16	ASP	-1	-0.767	-0.888	23.396	-0.041	-0.041	0.000	0.000	0.000
11	B	17	THR	0	-0.039	-0.036	26.558	0.005	0.005	0.000	0.000	0.000
12	B	18	HIS	0	-0.101	-0.035	28.706	0.006	0.006	0.000	0.000	0.000
13	B	19	GLY	0	-0.001	0.007	26.429	0.003	0.003	0.000	0.000	0.000
14	B	20	ASN	0	-0.036	-0.013	26.754	-0.001	-0.001	0.000	0.000	0.000
15	B	21	VAL	0	-0.011	-0.009	23.139	-0.003	-0.003	0.000	0.000	0.000
16	B	22	ILE	0	-0.051	-0.015	23.556	0.001	0.001	0.000	0.000	0.000
17	B	23	GLU	-1	-0.878	-0.940	18.158	-0.199	-0.199	0.000	0.000	0.000
18	B	24	SER	0	0.008	0.021	18.628	0.011	0.011	0.000	0.000	0.000
19	B	25	THR	0	0.045	0.024	15.507	-0.021	-0.021	0.000	0.000	0.000
20	B	26	GLY	0	0.023	0.003	13.490	-0.005	-0.005	0.000	0.000	0.000
21	B	27	VAL	0	-0.033	-0.042	11.949	0.040	0.040	0.000	0.000	0.000
22	B	28	GLY	0	0.036	0.025	14.532	0.035	0.035	0.000	0.000	0.000
23	B	29	SER	0	-0.028	-0.033	16.326	0.016	0.016	0.000	0.000	0.000
24	B	30	GLN	0	-0.107	-0.053	17.510	0.004	0.004	0.000	0.000	0.000
25	B	31	ARG	1	0.840	0.903	14.368	-0.028	-0.028	0.000	0.000	0.000
26	B	32	ILE	0	0.034	0.037	19.192	0.006	0.006	0.000	0.000	0.000
27	B	33	GLU	-1	-0.916	-0.972	21.883	-0.015	-0.015	0.000	0.000	0.000
28	B	34	ASP	-1	-0.837	-0.908	17.668	0.026	0.026	0.000	0.000	0.000
29	B	35	ILE	0	-0.044	-0.014	21.113	0.007	0.007	0.000	0.000	0.000
30	B	36	GLY	0	0.002	0.009	22.708	0.004	0.004	0.000	0.000	0.000
31	B	37	ASP	-1	-0.893	-0.951	22.096	0.044	0.044	0.000	0.000	0.000
32	B	38	LEU	0	-0.022	-0.021	17.338	0.003	0.003	0.000	0.000	0.000
33	B	39	SER	0	-0.096	-0.041	21.103	0.001	0.001	0.000	0.000	0.000
34	B	40	LYS	1	0.903	0.948	24.201	-0.020	-0.020	0.000	0.000	0.000
35	B	41	VAL	0	-0.039	-0.006	19.723	0.008	0.008	0.000	0.000	0.000
36	B	42	THR	0	-0.051	-0.022	22.967	-0.010	-0.010	0.000	0.000	0.000
37	B	43	LEU	0	-0.063	-0.031	19.838	0.007	0.007	0.000	0.000	0.000
38	B	44	ASP	-1	-0.779	-0.882	19.888	0.036	0.036	0.000	0.000	0.000
39	B	45	ALA	0	-0.044	-0.038	22.722	-0.009	-0.009	0.000	0.000	0.000
40	B	46	GLU	-1	-0.994	-0.990	20.973	0.009	0.009	0.000	0.000	0.000
41	B	47	GLY	0	-0.032	-0.007	21.753	-0.012	-0.012	0.000	0.000	0.000
42	B	48	PHE	0	-0.009	-0.029	15.569	-0.016	-0.016	0.000	0.000	0.000
43	B	49	ALA	0	0.013	0.006	16.731	0.011	0.011	0.000	0.000	0.000
44	B	50	GLN	0	-0.022	-0.009	10.878	0.031	0.031	0.000	0.000	0.000
45	B	51	VAL	0	0.013	0.023	14.619	0.008	0.008	0.000	0.000	0.000
46	B	52	GLN	0	-0.023	-0.028	12.350	0.017	0.017	0.000	0.000	0.000
47	B	53	GLY	0	0.037	0.045	15.100	-0.008	-0.008	0.000	0.000	0.000
48	B	54	ASP	-1	-0.773	-0.877	14.204	0.140	0.140	0.000	0.000	0.000
49	B	55	SER	0	-0.050	-0.043	11.355	0.025	0.025	0.000	0.000	0.000
50	B	56	LEU	0	-0.087	-0.030	8.533	0.122	0.122	0.000	0.000	0.000
51	B	57	LEU	0	-0.029	-0.006	7.945	-0.013	-0.013	0.000	0.000	0.000
52	B	58	VAL	0	0.025	0.008	9.838	-0.081	-0.081	0.000	0.000	0.000
53	B	59	HIS	0	-0.039	-0.024	7.209	-0.028	-0.028	0.000	0.000	0.000
54	B	60	LEU	0	0.009	-0.004	12.334	-0.049	-0.049	0.000	0.000	0.000
55	B	61	TYR	0	0.015	0.006	15.943	0.003	0.003	0.000	0.000	0.000
56	B	62	LYS	1	0.958	1.002	17.891	0.005	0.005	0.000	0.000	0.000
57	B	63	ARG	1	0.948	0.977	21.550	0.057	0.057	0.000	0.000	0.000
58	B	64	ASN	0	-0.057	-0.037	24.076	-0.009	-0.009	0.000	0.000	0.000
59	B	65	ASP	-1	-0.901	-0.949	27.260	-0.032	-0.032	0.000	0.000	0.000
60	B	66	ILE	0	-0.015	-0.008	22.108	0.000	0.000	0.000	0.000	0.000
61	B	67	THR	0	-0.025	-0.014	19.401	0.002	0.002	0.000	0.000	0.000
62	B	68	LEU	0	-0.022	-0.010	14.934	-0.009	-0.009	0.000	0.000	0.000
63	B	69	ALA	0	0.035	0.010	15.083	0.020	0.020	0.000	0.000	0.000
64	B	70	VAL	0	-0.018	-0.008	9.152	-0.041	-0.041	0.000	0.000	0.000
65	B	71	TYR	0	-0.030	-0.038	10.107	0.068	0.068	0.000	0.000	0.000
66	B	72	THR	0	0.028	0.013	4.475	-0.346	-0.327	0.000	-0.008	-0.011
67	B	73	SER	0	-0.004	-0.011	4.192	-0.163	-0.128	0.000	-0.012	-0.023
68	B	74	ALA	0	0.031	0.033	5.843	0.191	0.191	0.000	0.000	0.000
69	B	75	NME	0	-0.010	0.003	6.760	0.418	0.418	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ACE )