FMO DATABASE

FMODB ID: K97Y3

Calculation Name: 4P4H-I-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P4H

Chain ID: I

ChEMBL ID:

UniProt ID: O95786

Base Structure: X-ray

Registration Date: 2023-06-21

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-771604.227983
FMO2-HF: Nuclear repulsion	731281.981689
FMO2-HF: Total energy	-40322.246294
FMO2-MP2: Total energy	-40437.539999

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(I:1:MET)

Summations of interaction energy for fragment #1(I:1:MET)

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.
-22.913	-14.139	3.533	-3.735	-8.57	-0.017

Interaction energy analysis for fragmet #1(I:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.015

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	I	3	PHE	0	0.018	0.013	3.152	-5.019	-1.659	0.657	-1.510	-2.507	0.000
4	I	4	ALA	0	0.051	0.015	3.303	-3.574	-2.656	0.489	-0.364	-1.042	0.003
5	I	5	GLU	-1	-0.828	-0.918	4.693	-1.481	-1.190	0.002	-0.043	-0.249	0.000
6	I	6	ASP	-1	-0.846	-0.915	6.996	1.223	1.223	0.000	0.000	0.000	0.000
7	I	7	LYS	1	0.829	0.916	7.439	-0.938	-0.938	0.000	0.000	0.000	0.000
8	I	8	THR	0	0.004	-0.001	8.278	-0.323	-0.323	0.000	0.000	0.000	0.000
9	I	9	TYR	0	0.077	0.046	10.846	-0.082	-0.082	0.000	0.000	0.000	0.000
10	I	10	LYS	1	0.984	0.985	13.121	-0.456	-0.456	0.000	0.000	0.000	0.000
11	I	11	TYR	0	-0.122	-0.076	13.827	-0.023	-0.023	0.000	0.000	0.000	0.000
12	I	12	ILE	0	0.007	0.011	13.576	-0.019	-0.019	0.000	0.000	0.000	0.000
13	I	13	CYS	0	-0.068	-0.029	16.765	0.003	0.003	0.000	0.000	0.000	0.000
14	I	14	ARG	1	0.873	0.943	14.416	-0.073	-0.073	0.000	0.000	0.000	0.000
15	I	15	ASN	0	0.043	0.015	19.073	0.015	0.015	0.000	0.000	0.000	0.000
16	I	16	PHE	0	0.038	0.036	20.755	-0.025	-0.025	0.000	0.000	0.000	0.000
17	I	17	SER	0	-0.003	-0.020	21.698	-0.006	-0.006	0.000	0.000	0.000	0.000
18	I	18	ASN	0	-0.016	-0.012	20.769	0.020	0.020	0.000	0.000	0.000	0.000
19	I	19	PHE	0	0.025	0.008	16.477	-0.017	-0.017	0.000	0.000	0.000	0.000
20	I	20	CYS	0	-0.070	-0.036	21.923	0.004	0.004	0.000	0.000	0.000	0.000
21	I	21	ASN	0	0.058	0.011	24.949	0.014	0.014	0.000	0.000	0.000	0.000
22	I	22	VAL	0	0.011	0.032	20.401	-0.005	-0.005	0.000	0.000	0.000	0.000
23	I	23	LYS	1	0.873	0.917	23.706	0.114	0.114	0.000	0.000	0.000	0.000
24	I	24	VAL	0	0.054	0.015	22.722	-0.014	-0.014	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.037	0.008	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
26	I	26	LYS	1	0.917	0.958	25.260	0.119	0.119	0.000	0.000	0.000	0.000
27	I	27	ILE	0	0.053	0.019	18.201	-0.008	-0.008	0.000	0.000	0.000	0.000
28	I	28	LEU	0	-0.013	0.005	19.759	-0.012	-0.012	0.000	0.000	0.000	0.000
29	I	29	PRO	0	-0.036	-0.020	19.876	0.004	0.004	0.000	0.000	0.000	0.000
30	I	30	TYR	0	-0.031	-0.010	18.503	-0.001	-0.001	0.000	0.000	0.000	0.000
31	I	31	LEU	0	0.003	0.010	14.417	-0.051	-0.051	0.000	0.000	0.000	0.000
32	I	32	PRO	0	0.029	0.009	14.106	0.056	0.056	0.000	0.000	0.000	0.000
33	I	33	CYS	0	-0.025	0.007	11.221	0.034	0.034	0.000	0.000	0.000	0.000
34	I	34	LEU	0	-0.052	-0.014	13.489	0.097	0.097	0.000	0.000	0.000	0.000
35	I	35	THR	0	-0.002	-0.023	16.371	-0.026	-0.026	0.000	0.000	0.000	0.000
36	I	36	ALA	0	0.062	0.019	18.645	-0.022	-0.022	0.000	0.000	0.000	0.000
37	I	37	ARG	1	0.990	0.995	21.880	-0.208	-0.208	0.000	0.000	0.000	0.000
38	I	38	ASP	-1	-0.741	-0.827	17.840	0.269	0.269	0.000	0.000	0.000	0.000
39	I	39	GLN	0	0.024	0.015	19.151	-0.028	-0.028	0.000	0.000	0.000	0.000
40	I	40	ASP	-1	-0.922	-0.954	22.682	0.096	0.096	0.000	0.000	0.000	0.000
41	I	41	ARG	1	0.909	0.936	19.990	-0.213	-0.213	0.000	0.000	0.000	0.000
42	I	42	LEU	0	-0.019	-0.014	19.850	-0.009	-0.009	0.000	0.000	0.000	0.000
43	I	43	ARG	1	0.928	0.956	23.665	-0.020	-0.020	0.000	0.000	0.000	0.000
44	I	44	ALA	0	0.037	0.030	27.036	-0.009	-0.009	0.000	0.000	0.000	0.000
45	I	45	THR	0	-0.046	-0.030	26.681	0.000	0.000	0.000	0.000	0.000	0.000
46	I	46	CYS	0	-0.067	-0.041	26.947	-0.012	-0.012	0.000	0.000	0.000	0.000
47	I	47	THR	0	-0.065	-0.009	28.903	-0.011	-0.011	0.000	0.000	0.000	0.000
48	I	48	LEU	0	0.002	-0.019	32.397	-0.003	-0.003	0.000	0.000	0.000	0.000
49	I	49	SER	0	0.013	0.021	30.280	0.002	0.002	0.000	0.000	0.000	0.000
50	I	50	GLY	0	0.051	0.052	31.881	-0.004	-0.004	0.000	0.000	0.000	0.000
51	I	51	ASN	0	0.020	-0.009	26.427	0.002	0.002	0.000	0.000	0.000	0.000
52	I	52	ARG	1	0.914	0.953	26.882	0.029	0.029	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.843	-0.904	27.236	0.030	0.030	0.000	0.000	0.000	0.000
54	I	54	THR	0	0.005	-0.018	24.459	0.018	0.018	0.000	0.000	0.000	0.000
55	I	55	LEU	0	-0.067	-0.018	22.266	0.014	0.014	0.000	0.000	0.000	0.000
56	I	56	TRP	0	0.031	0.010	21.281	0.010	0.010	0.000	0.000	0.000	0.000
57	I	57	HIS	0	0.027	0.016	20.995	0.044	0.044	0.000	0.000	0.000	0.000
58	I	58	LEU	0	-0.013	0.000	18.473	0.027	0.027	0.000	0.000	0.000	0.000
59	I	59	PHE	0	0.042	-0.002	16.524	0.007	0.007	0.000	0.000	0.000	0.000
60	I	60	ASN	0	0.007	0.018	15.759	0.058	0.058	0.000	0.000	0.000	0.000
61	I	61	THR	0	-0.025	-0.012	16.817	0.075	0.075	0.000	0.000	0.000	0.000
62	I	62	LEU	0	0.025	0.005	13.085	0.058	0.058	0.000	0.000	0.000	0.000
63	I	63	GLN	0	-0.051	-0.010	11.235	0.118	0.118	0.000	0.000	0.000	0.000
64	I	64	ARG	1	0.879	0.939	11.212	-0.285	-0.285	0.000	0.000	0.000	0.000
65	I	65	ARG	1	0.775	0.868	11.313	-0.290	-0.290	0.000	0.000	0.000	0.000
66	I	66	PRO	0	0.022	0.005	7.049	-0.064	-0.064	0.000	0.000	0.000	0.000
67	I	67	GLY	0	0.039	0.018	4.880	-0.128	-0.128	0.000	0.000	0.000	0.000
68	I	68	TRP	0	-0.020	-0.001	5.871	-0.544	-0.544	0.000	0.000	0.000	0.000
69	I	69	VAL	0	0.044	0.025	6.810	0.041	0.041	0.000	0.000	0.000	0.000
70	I	70	GLU	-1	-0.806	-0.889	5.335	-3.738	-3.738	0.000	0.000	0.000	0.000
71	I	71	TYR	0	-0.022	-0.025	8.500	0.188	0.188	0.000	0.000	0.000	0.000
72	I	72	PHE	0	-0.032	-0.027	10.975	0.141	0.141	0.000	0.000	0.000	0.000
73	I	73	ILE	0	0.040	0.026	10.172	0.110	0.110	0.000	0.000	0.000	0.000
74	I	74	ALA	0	-0.031	-0.035	13.524	0.105	0.105	0.000	0.000	0.000	0.000
75	I	75	ALA	0	0.057	0.060	15.208	0.056	0.056	0.000	0.000	0.000	0.000
76	I	76	LEU	0	-0.035	-0.024	15.802	0.046	0.046	0.000	0.000	0.000	0.000
77	I	77	ARG	1	0.828	0.877	14.648	0.672	0.672	0.000	0.000	0.000	0.000
78	I	78	GLY	0	0.045	0.043	19.373	0.028	0.028	0.000	0.000	0.000	0.000
79	I	79	CYS	0	-0.111	-0.052	21.310	0.046	0.046	0.000	0.000	0.000	0.000
80	I	80	LYS	1	0.898	0.940	22.836	0.212	0.212	0.000	0.000	0.000	0.000
81	I	81	LEU	0	0.000	-0.004	21.136	0.022	0.022	0.000	0.000	0.000	0.000
82	I	82	VAL	0	-0.010	-0.015	20.219	-0.009	-0.009	0.000	0.000	0.000	0.000
83	I	83	ASP	-1	-0.837	-0.897	19.989	-0.298	-0.298	0.000	0.000	0.000	0.000
84	I	84	LEU	0	0.011	0.007	18.591	-0.023	-0.023	0.000	0.000	0.000	0.000
85	I	85	ALA	0	-0.059	-0.031	16.435	-0.030	-0.030	0.000	0.000	0.000	0.000
86	I	86	ASP	-1	-0.769	-0.863	15.170	-0.635	-0.635	0.000	0.000	0.000	0.000
87	I	87	GLU	-1	-0.834	-0.872	15.612	-0.283	-0.283	0.000	0.000	0.000	0.000
88	I	88	VAL	0	-0.065	-0.050	11.673	-0.010	-0.010	0.000	0.000	0.000	0.000
89	I	89	ALA	0	0.023	0.000	11.020	-0.096	-0.096	0.000	0.000	0.000	0.000
90	I	90	SER	0	0.007	0.016	10.734	-0.179	-0.179	0.000	0.000	0.000	0.000
91	I	91	VAL	0	-0.044	-0.021	11.602	-0.056	-0.056	0.000	0.000	0.000	0.000
92	I	92	TYR	0	-0.054	-0.032	3.541	-0.959	-0.339	0.013	-0.215	-0.418	-0.001
93	I	93	GLN	0	0.013	-0.002	5.695	0.224	0.224	0.000	0.000	0.000	0.000
94	I	94	SER	0	-0.067	-0.034	7.624	-0.013	-0.013	0.000	0.000	0.000	0.000
95	I	95	TYR	0	-0.034	-0.035	6.340	0.184	0.184	0.000	0.000	0.000	0.000
96	I	96	GLN	0	-0.036	-0.016	2.468	-6.988	-3.810	2.273	-1.627	-3.824	-0.019
97	I	97	PRO	0	0.023	0.027	2.926	-0.223	0.184	0.099	0.024	-0.530	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(I:1:MET)