FMO DATABASE

FMODB ID: V5761

Calculation Name: 2AF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AF7

Chain ID: A

ChEMBL ID:

UniProt ID: O26336

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-948507.003899
FMO2-HF: Nuclear repulsion	901140.729912
FMO2-HF: Total energy	-47366.273987
FMO2-MP2: Total energy	-47502.327571

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:MET)

Summations of interaction energy for fragment #1(A: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.
-11.298	-3.795	7.056	-4.369	-10.189	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.005

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	3	ARG	1	0.873	0.915	3.814	-3.325	-2.029	0.006	-0.475	-0.827	0.002
4	A	4	TYR	0	0.031	0.038	2.318	-3.312	-1.414	5.233	-1.618	-5.512	-0.007
5	A	5	ARG	1	1.025	1.004	4.069	1.428	1.771	0.003	-0.056	-0.290	0.000
6	A	6	ARG	1	0.887	0.960	5.976	0.458	0.458	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.064	0.027	7.426	0.201	0.201	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.004	-0.008	6.453	0.327	0.327	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-1.003	-0.995	9.085	-0.330	-0.330	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.002	0.004	11.612	0.126	0.126	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.013	0.016	11.208	0.074	0.074	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.000	0.008	12.836	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.908	0.962	14.553	0.408	0.408	0.000	0.000	0.000	0.000
14	A	14	MET	0	0.011	0.026	17.106	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.009	0.001	16.969	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.978	0.979	16.010	0.410	0.410	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.969	0.977	17.314	0.210	0.210	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.037	0.022	15.705	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.049	-0.024	9.706	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.029	-0.040	12.897	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.040	0.041	14.823	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.016	0.015	9.401	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.826	0.894	10.126	0.568	0.568	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.899	-0.933	11.833	-0.390	-0.390	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.877	-0.939	13.145	-0.376	-0.376	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.134	-0.059	6.791	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.937	-1.005	10.422	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.853	-0.800	12.613	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.003	-0.105	12.594	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.004	0.027	10.442	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.069	-0.020	6.016	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.908	-0.950	6.606	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.059	-0.005	8.201	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.032	-0.009	7.842	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.881	0.950	2.915	-2.031	-0.887	0.277	-0.246	-1.175	0.001
36	A	36	PHE	0	0.004	0.002	5.438	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.019	0.049	8.252	0.108	0.108	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.006	-0.004	5.808	0.087	0.087	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.923	-1.010	2.453	-6.440	-3.618	1.537	-1.974	-2.385	-0.026
40	A	40	PHE	0	-0.028	-0.006	6.359	0.360	0.360	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	0.000	9.589	0.073	0.073	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.031	0.003	11.048	0.097	0.097	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.015	-0.016	9.087	0.084	0.084	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.854	-0.913	9.500	0.479	0.479	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.058	-0.037	11.049	0.062	0.062	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.077	-0.045	14.169	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.017	-0.005	12.630	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.921	0.979	15.148	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.043	0.016	17.331	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.044	-0.014	20.732	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.022	-0.023	22.930	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.841	-0.917	23.639	-0.100	-0.100	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.031	0.014	20.843	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.985	0.986	23.771	0.076	0.076	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.052	0.011	26.366	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.884	0.958	18.605	0.120	0.120	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.897	-0.963	21.099	-0.234	-0.234	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.026	0.022	24.200	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.008	0.000	24.643	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.025	-0.003	21.091	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.014	0.001	23.939	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.008	0.009	26.687	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.011	-0.017	24.920	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.014	-0.021	21.965	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.011	0.001	26.014	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.029	-0.013	29.550	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.051	-0.023	24.403	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.891	0.956	28.200	0.073	0.073	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.033	0.037	23.935	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.859	-0.952	25.574	-0.119	-0.119	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.839	-0.907	22.467	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.042	-0.044	19.475	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.009	0.001	21.934	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.976	0.994	25.056	0.135	0.135	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.037	-0.019	18.857	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.923	0.938	18.419	0.243	0.243	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.076	0.065	22.463	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.910	0.967	22.150	0.227	0.227	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	-0.016	21.427	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.067	0.049	22.348	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.040	-0.026	25.408	0.009	0.009	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.084	-0.050	21.662	0.021	0.021	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.064	-0.021	23.614	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.025	-0.009	25.206	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.089	-0.026	27.295	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.015	-0.016	30.017	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.956	0.952	32.837	0.108	0.108	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.910	-0.948	34.126	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.832	-0.904	32.769	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.025	-0.011	28.675	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.015	-0.008	32.163	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.903	-0.945	35.281	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.018	-0.006	30.695	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.070	-0.027	31.701	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.007	0.000	34.358	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.011	-0.005	36.073	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.015	-0.012	32.182	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.023	-0.005	35.629	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.049	-0.020	38.821	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.032	-0.023	36.012	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.006	0.008	34.473	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.017	0.028	36.478	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.065	0.006	38.053	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.005	-0.014	38.169	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.005	0.010	33.771	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.051	0.041	33.977	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.010	-0.005	35.599	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.069	-0.038	31.533	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.079	0.047	31.339	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.030	0.001	32.229	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.034	-0.014	34.425	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	0.006	29.653	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.001	-0.013	30.548	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.922	0.958	31.586	0.076	0.076	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.920	-0.967	30.983	-0.106	-0.106	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.065	-0.018	27.324	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.077	-0.047	30.028	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.035	-0.007	32.707	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.975	-0.977	29.899	-0.150	-0.150	0.000	0.000	0.000	0.000

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