FMO DATABASE

FMODB ID: 49R2N

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	OptAll
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	-777347.280297
FMO2-HF: Nuclear repulsion	737024.622292
FMO2-HF: Total energy	-40322.658004
FMO2-MP2: Total energy	-40438.045276

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.
-21.926	-13.71	5.821	-3.907	-10.127	-0.014

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 : 0.013 / q_NPA : 0.004

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	0.027	0.012	2.965	-4.442	-1.532	1.154	-1.326	-2.738	0.000
4	I	4	ALA	0	0.043	0.014	2.923	-3.568	-3.101	2.450	-0.836	-2.081	0.002
5	I	5	GLU	-1	-0.814	-0.892	4.148	-1.639	-1.287	0.013	0.037	-0.401	0.001
6	I	6	ASP	-1	-0.867	-0.926	6.401	1.422	1.422	0.000	0.000	0.000	0.000
7	I	7	LYS	1	0.841	0.927	6.675	-0.978	-0.978	0.000	0.000	0.000	0.000
8	I	8	THR	0	0.026	0.006	7.479	-0.355	-0.355	0.000	0.000	0.000	0.000
9	I	9	TYR	0	0.049	0.032	10.033	-0.090	-0.090	0.000	0.000	0.000	0.000
10	I	10	LYS	1	0.985	0.978	12.510	-0.490	-0.490	0.000	0.000	0.000	0.000
11	I	11	TYR	0	-0.104	-0.050	13.044	-0.032	-0.032	0.000	0.000	0.000	0.000
12	I	12	ILE	0	0.013	0.003	13.303	-0.013	-0.013	0.000	0.000	0.000	0.000
13	I	13	CYS	0	-0.100	-0.053	16.148	0.003	0.003	0.000	0.000	0.000	0.000
14	I	14	ARG	1	0.854	0.927	13.538	-0.080	-0.080	0.000	0.000	0.000	0.000
15	I	15	ASN	0	0.037	0.017	18.103	0.009	0.009	0.000	0.000	0.000	0.000
16	I	16	PHE	0	0.013	0.019	20.099	-0.026	-0.026	0.000	0.000	0.000	0.000
17	I	17	SER	0	0.009	-0.010	21.225	-0.006	-0.006	0.000	0.000	0.000	0.000
18	I	18	ASN	0	0.001	-0.011	20.165	0.023	0.023	0.000	0.000	0.000	0.000
19	I	19	PHE	0	0.029	0.009	15.748	-0.012	-0.012	0.000	0.000	0.000	0.000
20	I	20	CYS	0	-0.059	-0.027	21.294	0.009	0.009	0.000	0.000	0.000	0.000
21	I	21	ASN	0	0.087	0.032	24.561	0.018	0.018	0.000	0.000	0.000	0.000
22	I	22	VAL	0	0.032	0.038	20.035	-0.006	-0.006	0.000	0.000	0.000	0.000
23	I	23	LYS	1	0.856	0.910	23.308	0.099	0.099	0.000	0.000	0.000	0.000
24	I	24	VAL	0	0.066	0.029	22.670	-0.011	-0.011	0.000	0.000	0.000	0.000
25	I	25	VAL	0	0.021	0.002	23.325	-0.002	-0.002	0.000	0.000	0.000	0.000
26	I	26	LYS	1	0.880	0.940	24.655	0.120	0.120	0.000	0.000	0.000	0.000
27	I	27	ILE	0	0.034	0.013	17.888	-0.008	-0.008	0.000	0.000	0.000	0.000
28	I	28	LEU	0	-0.011	0.001	19.397	-0.009	-0.009	0.000	0.000	0.000	0.000
29	I	29	PRO	0	-0.032	-0.017	19.819	0.011	0.011	0.000	0.000	0.000	0.000
30	I	30	TYR	0	-0.026	-0.005	18.143	-0.003	-0.003	0.000	0.000	0.000	0.000
31	I	31	LEU	0	0.009	0.012	14.139	-0.047	-0.047	0.000	0.000	0.000	0.000
32	I	32	PRO	0	0.026	0.012	14.174	0.054	0.054	0.000	0.000	0.000	0.000
33	I	33	CYS	0	-0.031	0.011	11.248	0.028	0.028	0.000	0.000	0.000	0.000
34	I	34	LEU	0	-0.052	-0.019	13.338	0.090	0.090	0.000	0.000	0.000	0.000
35	I	35	THR	0	0.026	-0.011	16.358	-0.036	-0.036	0.000	0.000	0.000	0.000
36	I	36	ALA	0	0.056	0.012	18.583	-0.025	-0.025	0.000	0.000	0.000	0.000
37	I	37	ARG	1	0.970	0.989	21.871	-0.206	-0.206	0.000	0.000	0.000	0.000
38	I	38	ASP	-1	-0.768	-0.840	17.941	0.299	0.299	0.000	0.000	0.000	0.000
39	I	39	GLN	0	0.020	0.011	18.837	-0.033	-0.033	0.000	0.000	0.000	0.000
40	I	40	ASP	-1	-0.866	-0.926	22.479	0.113	0.113	0.000	0.000	0.000	0.000
41	I	41	ARG	1	0.915	0.938	19.808	-0.231	-0.231	0.000	0.000	0.000	0.000
42	I	42	LEU	0	-0.020	0.001	19.485	-0.009	-0.009	0.000	0.000	0.000	0.000
43	I	43	ARG	1	0.893	0.933	23.304	-0.050	-0.050	0.000	0.000	0.000	0.000
44	I	44	ALA	0	0.034	0.033	27.007	-0.009	-0.009	0.000	0.000	0.000	0.000
45	I	45	THR	0	-0.041	-0.035	26.154	-0.001	-0.001	0.000	0.000	0.000	0.000
46	I	46	CYS	0	-0.038	-0.020	26.558	-0.012	-0.012	0.000	0.000	0.000	0.000
47	I	47	THR	0	-0.075	-0.031	28.469	-0.011	-0.011	0.000	0.000	0.000	0.000
48	I	48	LEU	0	-0.022	-0.006	31.931	-0.005	-0.005	0.000	0.000	0.000	0.000
49	I	49	SER	0	-0.007	-0.015	29.688	0.001	0.001	0.000	0.000	0.000	0.000
50	I	50	GLY	0	0.056	0.051	31.318	-0.005	-0.005	0.000	0.000	0.000	0.000
51	I	51	ASN	0	-0.003	-0.033	26.192	0.005	0.005	0.000	0.000	0.000	0.000
52	I	52	ARG	1	0.911	0.941	26.423	0.018	0.018	0.000	0.000	0.000	0.000
53	I	53	ASP	-1	-0.854	-0.910	26.219	0.035	0.035	0.000	0.000	0.000	0.000
54	I	54	THR	0	-0.003	-0.019	24.065	0.020	0.020	0.000	0.000	0.000	0.000
55	I	55	LEU	0	-0.064	-0.016	21.974	0.013	0.013	0.000	0.000	0.000	0.000
56	I	56	TRP	0	0.039	0.025	20.661	0.010	0.010	0.000	0.000	0.000	0.000
57	I	57	HIS	0	0.050	0.023	20.218	0.043	0.043	0.000	0.000	0.000	0.000
58	I	58	LEU	0	-0.005	0.014	18.165	0.032	0.032	0.000	0.000	0.000	0.000
59	I	59	PHE	0	0.031	-0.004	16.124	0.015	0.015	0.000	0.000	0.000	0.000
60	I	60	ASN	0	0.016	0.012	15.374	0.059	0.059	0.000	0.000	0.000	0.000
61	I	61	THR	0	-0.037	-0.024	16.665	0.069	0.069	0.000	0.000	0.000	0.000
62	I	62	LEU	0	0.006	0.000	12.612	0.069	0.069	0.000	0.000	0.000	0.000
63	I	63	GLN	0	-0.042	-0.020	10.966	0.111	0.111	0.000	0.000	0.000	0.000
64	I	64	ARG	1	0.852	0.939	11.590	-0.283	-0.283	0.000	0.000	0.000	0.000
65	I	65	ARG	1	0.799	0.875	11.115	-0.448	-0.448	0.000	0.000	0.000	0.000
66	I	66	PRO	0	0.014	0.011	6.943	-0.075	-0.075	0.000	0.000	0.000	0.000
67	I	67	GLY	0	0.045	0.015	4.860	-0.142	-0.142	0.000	0.000	0.000	0.000
68	I	68	TRP	0	-0.030	-0.022	5.793	-0.508	-0.508	0.000	0.000	0.000	0.000
69	I	69	VAL	0	0.017	0.004	6.680	0.055	0.055	0.000	0.000	0.000	0.000
70	I	70	GLU	-1	-0.817	-0.883	5.400	-3.545	-3.545	0.000	0.000	0.000	0.000
71	I	71	TYR	0	0.000	-0.016	8.496	0.137	0.137	0.000	0.000	0.000	0.000
72	I	72	PHE	0	-0.009	-0.007	11.056	0.093	0.093	0.000	0.000	0.000	0.000
73	I	73	ILE	0	0.037	0.023	9.847	0.090	0.090	0.000	0.000	0.000	0.000
74	I	74	ALA	0	0.025	0.011	13.150	0.085	0.085	0.000	0.000	0.000	0.000
75	I	75	ALA	0	0.010	0.005	14.991	0.070	0.070	0.000	0.000	0.000	0.000
76	I	76	LEU	0	-0.017	-0.013	15.474	0.055	0.055	0.000	0.000	0.000	0.000
77	I	77	ARG	1	0.809	0.865	14.616	0.634	0.634	0.000	0.000	0.000	0.000
78	I	78	GLY	0	0.030	0.030	19.125	0.030	0.030	0.000	0.000	0.000	0.000
79	I	79	CYS	0	-0.105	-0.045	20.842	0.045	0.045	0.000	0.000	0.000	0.000
80	I	80	LYS	1	0.918	0.954	22.499	0.205	0.205	0.000	0.000	0.000	0.000
81	I	81	LEU	0	-0.015	0.002	20.876	0.013	0.013	0.000	0.000	0.000	0.000
82	I	82	VAL	0	0.008	-0.008	20.141	-0.024	-0.024	0.000	0.000	0.000	0.000
83	I	83	ASP	-1	-0.836	-0.910	19.305	-0.297	-0.297	0.000	0.000	0.000	0.000
84	I	84	LEU	0	0.000	0.002	18.089	-0.024	-0.024	0.000	0.000	0.000	0.000
85	I	85	ALA	0	-0.017	-0.017	15.795	-0.027	-0.027	0.000	0.000	0.000	0.000
86	I	86	ASP	-1	-0.767	-0.850	14.504	-0.659	-0.659	0.000	0.000	0.000	0.000
87	I	87	GLU	-1	-0.834	-0.861	15.009	-0.278	-0.278	0.000	0.000	0.000	0.000
88	I	88	VAL	0	-0.044	-0.034	10.890	-0.014	-0.014	0.000	0.000	0.000	0.000
89	I	89	ALA	0	0.014	0.004	10.547	-0.106	-0.106	0.000	0.000	0.000	0.000
90	I	90	SER	0	0.009	0.008	10.312	-0.179	-0.179	0.000	0.000	0.000	0.000
91	I	91	VAL	0	-0.054	-0.025	11.166	-0.042	-0.042	0.000	0.000	0.000	0.000
92	I	92	TYR	0	-0.044	-0.034	3.465	-1.313	-0.530	0.028	-0.252	-0.559	-0.002
93	I	93	GLN	0	0.039	0.016	5.330	0.223	0.223	0.000	0.000	0.000	0.000
94	I	94	SER	0	-0.074	-0.042	6.970	-0.042	-0.042	0.000	0.000	0.000	0.000
95	I	95	TYR	0	-0.021	-0.022	5.785	0.216	0.216	0.000	0.000	0.000	0.000
96	I	96	GLN	0	-0.018	-0.014	2.446	-6.459	-3.072	2.048	-1.673	-3.761	-0.015
97	I	97	PRO	0	-0.033	-0.004	2.853	0.240	0.557	0.128	0.143	-0.587	0.000

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