FMO DATABASE

FMODB ID: 59L9Z

Calculation Name: 3F3H-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3H

Chain ID: A

ChEMBL ID:

UniProt ID: P14945

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	111
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-828211.566153
FMO2-HF: Nuclear repulsion	785552.13724
FMO2-HF: Total energy	-42659.428912
FMO2-MP2: Total energy	-42787.39173

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.644	1.667	-0.005	-0.444	-0.573	0

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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].
3	A	3	ASP	-1	-0.763	-0.890	3.844	-0.211	0.730	-0.006	-0.425	-0.509
4	A	4	THR	0	-0.016	-0.005	7.200	0.320	0.320	0.000	0.000	0.000
5	A	5	ALA	0	-0.023	-0.008	4.051	0.228	0.310	0.001	-0.019	-0.064
6	A	6	LEU	0	-0.004	-0.004	5.181	0.392	0.392	0.000	0.000	0.000
7	A	7	ILE	0	0.025	0.020	7.596	0.111	0.111	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.014	9.941	0.072	0.072	0.000	0.000	0.000
9	A	9	ARG	1	0.938	0.984	8.454	-0.322	-0.322	0.000	0.000	0.000
10	A	10	LEU	0	0.055	0.026	10.878	0.015	0.015	0.000	0.000	0.000
11	A	11	ALA	0	-0.007	0.001	13.298	0.008	0.008	0.000	0.000	0.000
12	A	12	TRP	0	-0.054	-0.030	14.289	-0.010	-0.010	0.000	0.000	0.000
13	A	13	ASP	-1	-0.885	-0.936	14.571	0.150	0.150	0.000	0.000	0.000
14	A	14	VAL	0	0.006	-0.006	17.032	-0.005	-0.005	0.000	0.000	0.000
15	A	15	LYS	1	0.793	0.927	18.496	-0.030	-0.030	0.000	0.000	0.000
16	A	16	LYS	1	0.894	0.927	20.125	0.010	0.010	0.000	0.000	0.000
17	A	17	LEU	0	0.022	0.010	17.413	0.008	0.008	0.000	0.000	0.000
18	A	18	SER	0	-0.044	-0.030	20.694	-0.013	-0.013	0.000	0.000	0.000
19	A	19	PHE	0	-0.005	0.002	15.202	0.014	0.014	0.000	0.000	0.000
20	A	20	ASP	-1	-0.828	-0.904	20.845	-0.135	-0.135	0.000	0.000	0.000
21	A	21	TYR	0	0.059	0.026	19.017	0.015	0.015	0.000	0.000	0.000
22	A	22	THR	0	-0.026	-0.025	20.781	-0.009	-0.009	0.000	0.000	0.000
23	A	23	PRO	0	-0.012	-0.008	20.712	0.014	0.014	0.000	0.000	0.000
24	A	24	ASN	0	-0.066	-0.024	23.928	-0.002	-0.002	0.000	0.000	0.000
25	A	25	TRP	0	0.017	-0.004	23.848	0.011	0.011	0.000	0.000	0.000
26	A	26	GLY	0	0.001	0.009	29.382	-0.001	-0.001	0.000	0.000	0.000
27	A	27	ARG	1	0.770	0.867	31.225	0.055	0.055	0.000	0.000	0.000
28	A	28	GLY	0	0.057	0.038	35.423	0.001	0.001	0.000	0.000	0.000
29	A	29	ASN	0	-0.091	-0.041	38.616	-0.001	-0.001	0.000	0.000	0.000
30	A	30	PRO	0	0.046	0.013	41.738	0.002	0.002	0.000	0.000	0.000
31	A	31	ASN	0	0.043	0.010	37.994	0.001	0.001	0.000	0.000	0.000
32	A	32	ASN	0	0.026	0.024	36.378	-0.002	-0.002	0.000	0.000	0.000
33	A	33	PHE	0	-0.034	-0.001	35.784	0.000	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.004	-0.010	29.932	-0.002	-0.002	0.000	0.000	0.000
35	A	35	ASP	-1	-0.822	-0.930	33.589	-0.025	-0.025	0.000	0.000	0.000
36	A	36	THR	0	-0.085	-0.041	32.153	0.002	0.002	0.000	0.000	0.000
37	A	37	VAL	0	0.023	0.016	25.705	-0.004	-0.004	0.000	0.000	0.000
38	A	38	THR	0	0.005	0.007	28.380	0.008	0.008	0.000	0.000	0.000
39	A	39	PHE	0	-0.001	0.003	22.483	-0.007	-0.007	0.000	0.000	0.000
40	A	40	PRO	0	0.026	0.006	24.348	0.009	0.009	0.000	0.000	0.000
41	A	41	LYS	1	0.946	0.980	24.375	0.062	0.062	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.025	23.557	-0.008	-0.008	0.000	0.000	0.000
43	A	43	LEU	0	-0.034	-0.023	19.472	-0.001	-0.001	0.000	0.000	0.000
44	A	44	THR	0	0.006	-0.011	23.965	0.002	0.002	0.000	0.000	0.000
45	A	45	ASP	-1	-0.907	-0.934	23.507	0.012	0.012	0.000	0.000	0.000
46	A	46	LYS	1	0.901	0.974	22.063	-0.042	-0.042	0.000	0.000	0.000
47	A	47	ALA	0	-0.007	-0.004	27.225	-0.006	-0.006	0.000	0.000	0.000
48	A	48	TYR	0	-0.067	-0.056	22.111	0.005	0.005	0.000	0.000	0.000
49	A	49	THR	0	-0.042	-0.005	26.487	-0.004	-0.004	0.000	0.000	0.000
50	A	50	TYR	0	0.036	-0.008	24.149	-0.001	-0.001	0.000	0.000	0.000
51	A	51	ARG	1	0.847	0.923	22.347	-0.018	-0.018	0.000	0.000	0.000
52	A	52	VAL	0	-0.001	0.014	25.594	-0.006	-0.006	0.000	0.000	0.000
53	A	53	ALA	0	-0.021	-0.008	25.506	0.006	0.006	0.000	0.000	0.000
54	A	54	VAL	0	0.031	0.012	27.233	-0.006	-0.006	0.000	0.000	0.000
55	A	55	SER	0	-0.053	-0.051	28.332	0.003	0.003	0.000	0.000	0.000
56	A	56	GLY	0	0.002	0.010	26.848	0.003	0.003	0.000	0.000	0.000
57	A	57	ARG	1	0.917	0.964	27.885	0.011	0.011	0.000	0.000	0.000
58	A	58	ASN	0	0.026	0.003	28.484	-0.006	-0.006	0.000	0.000	0.000
59	A	59	LEU	0	0.001	-0.002	29.653	0.001	0.001	0.000	0.000	0.000
60	A	60	GLY	0	-0.018	0.004	30.150	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.026	-0.002	27.903	-0.003	-0.003	0.000	0.000	0.000
62	A	62	LYS	1	0.908	0.963	30.213	0.003	0.003	0.000	0.000	0.000
63	A	63	PRO	0	0.040	0.015	30.650	-0.001	-0.001	0.000	0.000	0.000
64	A	64	SER	0	-0.019	0.005	30.199	-0.001	-0.001	0.000	0.000	0.000
65	A	65	TYR	0	-0.023	-0.008	32.210	0.001	0.001	0.000	0.000	0.000
66	A	66	ALA	0	0.019	0.001	32.632	-0.001	-0.001	0.000	0.000	0.000
67	A	67	VAL	0	-0.031	-0.007	29.610	-0.002	-0.002	0.000	0.000	0.000
68	A	68	GLU	-1	-0.917	-0.953	32.043	-0.025	-0.025	0.000	0.000	0.000
69	A	69	SER	0	-0.046	-0.033	33.367	-0.001	-0.001	0.000	0.000	0.000
70	A	70	ASP	-1	-0.878	-0.915	32.769	-0.044	-0.044	0.000	0.000	0.000
71	A	71	GLY	0	-0.028	-0.012	29.772	-0.005	-0.005	0.000	0.000	0.000
72	A	72	SER	0	-0.041	-0.034	28.510	-0.001	-0.001	0.000	0.000	0.000
73	A	73	GLN	0	0.036	0.024	27.825	0.004	0.004	0.000	0.000	0.000
74	A	74	LYS	1	0.958	0.989	28.669	0.028	0.028	0.000	0.000	0.000
75	A	75	VAL	0	0.024	0.008	27.389	0.005	0.005	0.000	0.000	0.000
76	A	76	ASN	0	0.012	-0.017	30.571	-0.005	-0.005	0.000	0.000	0.000
77	A	77	PHE	0	0.037	0.006	27.905	0.003	0.003	0.000	0.000	0.000
78	A	78	LEU	0	0.008	0.026	33.394	0.003	0.003	0.000	0.000	0.000
79	A	79	GLU	-1	-0.928	-0.959	35.351	-0.009	-0.009	0.000	0.000	0.000
80	A	80	TYR	0	-0.080	-0.058	29.865	0.001	0.001	0.000	0.000	0.000
81	A	81	ASN	0	-0.062	-0.032	34.761	0.004	0.004	0.000	0.000	0.000
82	A	82	SER	0	-0.038	-0.024	36.471	0.000	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.013	0.014	39.367	0.000	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.046	-0.022	39.403	-0.002	-0.002	0.000	0.000	0.000
85	A	85	GLY	0	0.071	0.038	36.199	0.000	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.051	-0.030	31.738	0.002	0.002	0.000	0.000	0.000
87	A	87	ALA	0	0.001	0.016	34.278	-0.003	-0.003	0.000	0.000	0.000
88	A	88	ASP	-1	-0.786	-0.902	31.806	-0.044	-0.044	0.000	0.000	0.000
89	A	89	THR	0	0.017	0.011	31.241	-0.004	-0.004	0.000	0.000	0.000
90	A	90	ASN	0	-0.065	-0.010	30.854	0.003	0.003	0.000	0.000	0.000
91	A	91	THR	0	0.040	0.022	24.258	-0.002	-0.002	0.000	0.000	0.000
92	A	92	ILE	0	-0.054	-0.021	26.240	0.008	0.008	0.000	0.000	0.000
93	A	93	GLN	0	-0.040	-0.026	20.709	0.000	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.022	0.003	22.737	0.007	0.007	0.000	0.000	0.000
95	A	95	PHE	0	-0.005	-0.016	19.646	-0.007	-0.007	0.000	0.000	0.000
96	A	96	VAL	0	0.023	0.018	19.796	0.001	0.001	0.000	0.000	0.000
97	A	97	VAL	0	0.013	-0.002	21.283	0.009	0.009	0.000	0.000	0.000
98	A	98	ASP	-1	-0.818	-0.934	21.036	0.051	0.051	0.000	0.000	0.000
99	A	99	PRO	0	-0.012	-0.008	23.121	0.006	0.006	0.000	0.000	0.000
100	A	100	ASP	-1	-0.899	-0.950	24.202	0.047	0.047	0.000	0.000	0.000
101	A	101	THR	0	-0.108	-0.058	21.205	0.007	0.007	0.000	0.000	0.000
102	A	102	ASN	0	-0.070	-0.033	24.043	-0.001	-0.001	0.000	0.000	0.000
103	A	103	ASN	0	-0.016	0.010	19.084	0.000	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.783	-0.881	20.375	0.018	0.018	0.000	0.000	0.000
105	A	105	PHE	0	-0.047	-0.029	15.175	0.015	0.015	0.000	0.000	0.000
106	A	106	ILE	0	-0.061	-0.016	15.536	-0.010	-0.010	0.000	0.000	0.000
107	A	107	ILE	0	-0.023	-0.009	16.843	-0.013	-0.013	0.000	0.000	0.000
108	A	108	ALA	0	0.009	-0.006	19.173	-0.014	-0.014	0.000	0.000	0.000
109	A	109	GLN	0	-0.032	-0.021	20.277	0.019	0.019	0.000	0.000	0.000
110	A	110	TRP	0	-0.083	-0.038	22.090	-0.014	-0.014	0.000	0.000	0.000
111	A	111	ASN	-1	-0.806	-0.895	23.037	-0.063	-0.063	0.000	0.000	0.000

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