FMO DATABASE

FMODB ID: 7G39K

Calculation Name: 3K2Y-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K2Y

Chain ID: A

ChEMBL ID:

UniProt ID: F9USU1

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-799572.887968
FMO2-HF: Nuclear repulsion	758522.628782
FMO2-HF: Total energy	-41050.259187
FMO2-MP2: Total energy	-41170.511854

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.
-0.803	0.827	-0.007	-0.822	-0.802	-0.004

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 : -0.013 / q_NPA : -0.026

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	A	3	ASP	-1	-0.831	-0.880	3.812	-1.078	0.552	-0.007	-0.822	-0.802	-0.004
4	A	4	ALA	0	-0.052	-0.039	5.075	-0.098	-0.098	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.057	0.020	6.889	0.060	0.060	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.009	0.032	10.192	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.011	0.000	12.178	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.073	-0.038	15.652	0.029	0.029	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.813	-0.914	18.566	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.075	-0.043	22.041	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.056	-0.021	24.692	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.011	-0.012	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.049	-0.031	28.875	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.032	0.027	31.430	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.050	-0.048	34.731	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.745	-0.880	34.537	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.895	0.949	37.502	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.058	-0.041	39.727	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.068	-0.017	35.743	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.841	-0.926	38.953	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.952	-0.976	38.044	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.022	-0.012	36.417	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.010	0.004	37.354	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.042	0.021	38.588	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.018	0.000	32.847	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.060	-0.005	33.278	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.002	0.009	33.961	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.151	-0.080	31.480	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.053	0.029	28.055	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.889	0.928	28.224	0.069	0.069	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.020	-0.008	26.876	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.004	0.001	23.443	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.048	0.012	22.442	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.002	0.003	19.683	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	-0.016	21.665	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.016	-0.014	21.258	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.004	-0.001	21.484	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.045	-0.011	23.915	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.793	0.868	25.656	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.773	-0.875	27.423	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.022	0.012	30.555	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.018	0.009	32.254	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.052	-0.014	34.642	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.034	0.008	36.405	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.082	-0.046	38.769	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.858	-0.941	34.710	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.834	-0.890	34.720	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.020	0.000	30.871	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.061	-0.021	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.033	0.003	25.430	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.030	-0.014	28.932	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.003	-0.004	26.231	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.010	-0.018	26.750	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.063	0.040	26.322	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.019	0.007	21.618	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.063	-0.036	25.429	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.023	-0.012	25.385	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.025	0.030	29.417	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.893	0.925	31.099	0.031	0.031	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.001	-0.006	28.768	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.016	0.013	32.112	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.104	-0.053	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.027	0.044	26.145	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.018	0.008	29.895	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.999	0.990	31.709	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.065	-0.029	32.724	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.033	0.010	28.447	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.009	0.002	27.986	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.031	0.005	27.843	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.008	0.017	25.115	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.064	0.017	21.343	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.011	0.020	23.655	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.007	0.004	24.665	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.051	-0.025	19.193	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.033	-0.025	20.737	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.816	-0.876	22.226	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.121	-0.054	20.214	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.001	0.002	19.358	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.029	-0.011	16.552	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.957	0.986	14.385	0.177	0.177	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.023	0.005	15.846	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.026	-0.009	14.229	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.056	0.028	19.338	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.020	0.001	17.157	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.000	-0.011	21.644	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.008	0.009	24.801	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.011	0.003	25.978	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	-0.008	29.813	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.858	-0.935	32.281	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.037	-0.006	35.662	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.020	-0.009	36.947	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.882	0.951	39.006	0.018	0.018	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.063	-0.033	37.266	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.046	-0.023	33.258	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.052	0.008	28.917	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.897	-0.903	28.552	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.021	-0.020	23.954	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	98	MET	0	0.026	0.050	19.327	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.031	-0.033	20.222	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	TRP	0	0.010	0.001	12.547	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.917	0.965	12.796	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.028	-0.019	10.813	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.973	-0.995	7.993	0.417	0.417	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.043	-0.041	7.787	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	105	NME	0	0.022	0.013	6.644	-0.130	-0.130	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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