FMO DATABASE

FMODB ID: G6941

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

Total energy (hartree)

FMO2-HF: Electronic energy	-953048.967723
FMO2-HF: Nuclear repulsion	905680.615814
FMO2-HF: Total energy	-47368.35191
FMO2-MP2: Total energy	-47504.280996

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.
-11.867	-3.217	7.393	-5.314	-10.728	-0.043

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 : 0.043 / q_NPA : 0.014

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	0.777	0.878	3.398	-1.931	-0.318	0.014	-0.671	-0.956	0.002
4	A	4	TYR	0	0.020	0.027	2.396	-2.451	-0.247	2.877	-1.136	-3.946	-0.006
5	A	5	ARG	1	0.896	0.923	4.250	1.385	1.688	-0.001	-0.044	-0.258	0.000
6	A	6	ARG	1	0.844	0.913	6.322	0.610	0.610	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.051	0.020	7.846	0.260	0.260	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.008	-0.002	6.713	0.366	0.366	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.850	-0.871	9.369	-0.313	-0.313	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.015	0.008	11.983	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.010	0.013	11.421	0.085	0.085	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.010	-0.004	13.100	0.113	0.113	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.770	0.849	14.742	0.488	0.488	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.005	0.004	17.372	0.049	0.049	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.001	-0.005	17.300	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.975	0.992	15.854	0.425	0.425	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.832	0.887	17.689	0.221	0.221	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.035	0.028	16.206	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.043	-0.029	10.289	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.031	-0.018	13.007	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.043	0.031	14.281	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.031	0.020	9.755	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.756	0.844	10.318	0.478	0.478	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.819	-0.893	11.306	-0.423	-0.423	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.877	-0.934	13.021	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.113	-0.054	6.390	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.992	-1.006	10.361	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.930	-0.928	12.287	-0.158	-0.158	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.022	-0.033	13.258	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.009	0.006	10.658	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.052	0.022	6.475	-0.223	-0.223	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.814	-0.897	5.884	-0.163	-0.163	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.019	0.018	7.364	-0.234	-0.234	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.071	0.027	7.462	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.785	0.886	2.270	-1.603	-0.333	1.564	-0.521	-2.312	0.000
36	A	36	PHE	0	0.015	-0.005	4.740	-0.220	-0.166	-0.001	-0.002	-0.050	0.000
37	A	37	VAL	0	0.022	0.017	7.740	0.113	0.113	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.028	0.020	5.928	0.128	0.128	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.841	-0.952	2.435	-9.352	-6.146	2.940	-2.940	-3.206	-0.039
40	A	40	PHE	0	-0.012	-0.011	6.525	0.419	0.419	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.007	0.004	9.611	0.105	0.105	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.035	0.004	11.069	0.120	0.120	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.035	0.016	8.648	0.109	0.109	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.834	-0.880	9.069	0.149	0.149	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.058	-0.031	11.219	0.105	0.105	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.069	-0.060	14.194	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.039	-0.038	12.321	0.069	0.069	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.940	0.980	15.216	0.120	0.120	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.045	0.031	17.529	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.039	-0.021	20.785	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.004	-0.001	23.007	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.818	-0.889	23.800	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.037	0.006	20.852	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.940	0.957	23.962	0.113	0.113	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.032	0.007	26.855	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.858	0.945	18.583	0.227	0.227	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.755	-0.823	20.894	-0.315	-0.315	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.028	0.007	24.246	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.008	-0.006	25.233	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.052	-0.028	20.764	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.007	-0.002	23.851	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.023	0.026	26.511	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.000	24.625	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.028	-0.022	21.613	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.015	-0.015	25.709	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.034	-0.015	29.372	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.047	-0.027	23.932	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.871	0.937	27.740	0.108	0.108	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.029	0.038	23.563	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.798	-0.913	25.101	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.812	-0.887	22.316	-0.236	-0.236	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.008	-0.035	19.119	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.053	-0.012	21.816	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.870	0.937	25.065	0.164	0.164	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.028	-0.006	18.739	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.832	0.873	17.932	0.328	0.328	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.018	22.485	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.869	0.925	22.485	0.245	0.245	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.013	21.503	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.044	0.011	22.165	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.001	0.004	25.383	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.065	-0.043	21.889	0.028	0.028	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.072	-0.031	23.573	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.020	-0.006	25.074	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.114	-0.036	27.216	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.008	-0.037	30.133	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.887	0.925	32.616	0.126	0.126	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.868	-0.938	33.974	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.812	-0.875	32.339	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.025	-0.018	28.825	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.012	-0.008	31.969	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.893	-0.942	35.312	-0.080	-0.080	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.032	-0.016	30.264	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.054	-0.010	31.467	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.010	-0.003	33.862	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLN	0	0.003	0.004	35.894	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.018	-0.011	32.028	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.031	-0.009	35.485	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.052	-0.024	38.765	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.037	-0.024	35.592	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.010	-0.001	34.022	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.025	0.034	36.070	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.052	-0.001	37.736	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.001	-0.006	37.759	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.006	0.013	33.375	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.033	0.027	34.065	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.003	-0.006	35.630	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.020	0.003	31.685	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.033	0.016	31.109	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.035	0.005	32.193	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.024	-0.014	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.023	-0.018	29.553	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.042	0.007	30.214	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.838	0.911	31.244	0.107	0.107	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.812	-0.891	31.178	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.051	-0.007	27.109	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.064	-0.048	29.855	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.026	-0.013	32.714	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.761	-0.836	27.567	-0.210	-0.210	0.000	0.000	0.000	0.000

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