FMO DATABASE

FMODB ID: Q1QQY

Calculation Name: 4JPN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JPN

Chain ID: A

ChEMBL ID:

UniProt ID: P03646

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-325770.656227
FMO2-HF: Nuclear repulsion	294912.35677
FMO2-HF: Total energy	-30858.299458
FMO2-MP2: Total energy	-30945.524175

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:144:VAL)

Summations of interaction energy for fragment #1(A:144:VAL)

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.
1.61	3.103	-0.015	-0.463	-1.015	0.002

Interaction energy analysis for fragmet #1(A:144:VAL)

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 : -0.019

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	146	ALA	0	0.037	0.007	3.799	1.266	2.519	-0.015	-0.434	-0.803	0.002
4	A	147	GLY	0	0.045	0.035	5.843	0.303	0.303	0.000	0.000	0.000	0.000
5	A	148	PHE	0	-0.016	-0.012	5.402	-0.188	-0.188	0.000	0.000	0.000	0.000
6	A	149	GLU	-1	-0.786	-0.894	4.428	3.146	3.386	0.000	-0.029	-0.212	0.000
7	A	150	ASN	0	-0.024	-0.017	7.207	-0.538	-0.538	0.000	0.000	0.000	0.000
8	A	151	GLN	0	0.001	-0.002	10.441	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	152	LYS	1	0.774	0.900	6.881	-2.351	-2.351	0.000	0.000	0.000	0.000
10	A	153	GLU	-1	-0.931	-0.962	11.219	0.540	0.540	0.000	0.000	0.000	0.000
11	A	154	LEU	0	0.015	-0.005	13.056	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	155	THR	0	-0.032	-0.028	14.616	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	156	LYS	1	0.832	0.887	15.149	-0.453	-0.453	0.000	0.000	0.000	0.000
14	A	157	MET	0	0.012	0.012	16.810	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	158	GLN	0	-0.025	-0.010	19.212	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	159	LEU	0	-0.010	-0.009	17.955	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	160	ASP	-1	-0.841	-0.892	19.769	0.310	0.310	0.000	0.000	0.000	0.000
18	A	161	ASN	0	-0.014	0.003	22.430	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	162	GLN	0	-0.006	-0.014	24.215	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	163	LYS	1	0.819	0.909	24.179	-0.205	-0.205	0.000	0.000	0.000	0.000
21	A	164	GLU	-1	-0.877	-0.944	25.211	0.185	0.185	0.000	0.000	0.000	0.000
22	A	165	ILE	0	-0.015	-0.012	28.439	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	166	ALA	0	-0.004	0.002	29.894	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	167	GLU	-1	-0.842	-0.915	28.419	0.150	0.150	0.000	0.000	0.000	0.000
25	A	168	MET	0	0.051	0.031	31.278	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	169	GLN	0	-0.027	0.003	34.467	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	170	ASN	0	-0.083	-0.066	33.951	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	171	GLU	-1	-0.945	-0.963	36.564	0.088	0.088	0.000	0.000	0.000	0.000
29	A	172	THR	0	0.037	0.010	38.380	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	173	GLN	0	-0.025	-0.017	38.641	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.922	0.961	39.866	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	175	GLU	-1	-0.901	-0.942	42.266	0.066	0.066	0.000	0.000	0.000	0.000
33	A	176	ILE	0	-0.020	-0.009	44.183	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	177	ALA	0	-0.006	-0.002	45.737	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	178	GLY	0	-0.003	-0.002	46.881	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	179	ILE	0	0.024	0.008	48.217	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	180	GLN	0	-0.008	0.007	49.613	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	181	SER	0	-0.026	-0.008	51.285	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	182	ALA	0	0.005	-0.003	52.730	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	183	THR	0	-0.006	-0.012	54.607	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	184	SER	0	-0.001	0.006	56.106	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	185	ARG	1	0.940	0.975	56.390	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	186	GLN	0	-0.001	-0.003	58.827	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	187	ASN	0	0.061	0.026	60.131	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	188	THR	0	-0.055	-0.036	61.190	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	189	LYS	1	0.837	0.907	59.938	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	190	ASP	-1	-0.838	-0.910	64.818	0.029	0.029	0.000	0.000	0.000	0.000
48	A	191	GLN	0	-0.058	-0.027	64.383	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	192	VAL	0	-0.044	-0.022	67.134	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	193	TYR	0	-0.052	-0.031	69.518	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	194	ALA	0	0.064	0.025	71.090	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	195	GLN	0	-0.003	-0.012	70.485	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	196	ASN	0	-0.021	-0.021	69.289	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	197	GLU	-1	-0.859	-0.898	73.771	0.022	0.022	0.000	0.000	0.000	0.000
55	A	198	MET	0	-0.047	-0.028	76.285	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	199	LEU	0	0.016	0.025	74.859	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	200	ALA	0	0.056	0.020	78.388	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	201	TYR	0	-0.025	-0.011	80.574	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	202	GLN	0	0.015	0.007	79.757	0.000	0.000	0.000	0.000	0.000	0.000
60	A	203	GLN	0	-0.002	-0.001	78.294	0.000	0.000	0.000	0.000	0.000	0.000
61	A	204	LYS	1	0.980	1.002	83.347	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	205	GLU	-1	-0.839	-0.908	86.317	0.015	0.015	0.000	0.000	0.000	0.000
63	A	206	SER	0	0.000	-0.005	85.559	0.000	0.000	0.000	0.000	0.000	0.000
64	A	207	THR	0	-0.043	-0.033	86.450	0.000	0.000	0.000	0.000	0.000	0.000
65	A	208	ALA	0	-0.014	-0.002	88.892	0.000	0.000	0.000	0.000	0.000	0.000
66	A	209	ARG	1	0.857	0.911	86.475	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	210	VAL	0	0.001	0.003	89.176	0.000	0.000	0.000	0.000	0.000	0.000
68	A	211	ALA	0	-0.002	0.005	92.341	0.000	0.000	0.000	0.000	0.000	0.000
69	A	212	SER	0	0.003	0.010	94.771	0.000	0.000	0.000	0.000	0.000	0.000
70	A	213	ILE	0	0.017	0.002	93.048	0.000	0.000	0.000	0.000	0.000	0.000
71	A	214	MET	0	-0.045	-0.028	93.998	0.000	0.000	0.000	0.000	0.000	0.000
72	A	215	GLU	-1	-0.963	-0.967	97.377	0.011	0.011	0.000	0.000	0.000	0.000
73	A	216	ASN	0	-0.084	-0.046	100.050	0.000	0.000	0.000	0.000	0.000	0.000
74	A	217	THR	0	-0.086	-0.032	98.964	0.000	0.000	0.000	0.000	0.000	0.000
75	A	218	ASN	0	-0.014	-0.006	101.366	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:VAL)