FMO DATABASE

FMODB ID: 17Z3Z

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	OptHSide
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	-948998.105038
FMO2-HF: Nuclear repulsion	901630.779633
FMO2-HF: Total energy	-47367.325405
FMO2-MP2: Total energy	-47503.316506

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.
-10.74	-3.079	7.052	-4.413	-10.301	-0.036

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 : 0.033 / q_NPA : 0.007

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	0.815	0.874	3.858	-2.565	-1.300	0.003	-0.475	-0.793	0.002
4	A	4	TYR	0	0.035	0.028	2.269	-2.722	-1.073	4.782	-1.365	-5.066	-0.007
5	A	5	ARG	1	1.001	1.001	4.279	1.533	1.860	0.000	-0.049	-0.279	0.000
6	A	6	ARG	1	0.857	0.930	6.019	0.561	0.561	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.064	0.024	7.666	0.225	0.225	0.000	0.000	0.000	0.000
8	A	8	MET	0	0.010	-0.007	6.483	0.343	0.343	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.877	-0.888	9.068	-0.293	-0.293	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.009	0.000	11.609	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.009	0.024	11.523	0.078	0.078	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.010	-0.001	12.786	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.776	0.857	14.470	0.446	0.446	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.003	0.006	17.099	0.044	0.044	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.004	-0.013	17.319	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.970	0.978	15.933	0.383	0.383	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.936	0.971	17.506	0.205	0.205	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.045	0.022	15.966	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.036	-0.024	9.981	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.025	-0.028	13.028	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.030	0.033	14.738	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.022	0.016	9.657	-0.038	-0.038	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.821	0.893	10.322	0.501	0.501	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.912	-0.945	11.751	-0.362	-0.362	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.866	-0.934	13.181	-0.404	-0.404	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.156	-0.073	6.353	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.950	-1.015	10.252	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.851	-0.795	12.497	-0.155	-0.155	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.007	-0.083	12.455	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.028	0.006	10.444	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.025	-0.003	6.018	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.818	-0.903	6.474	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.049	0.002	7.906	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.038	0.006	7.908	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.793	0.895	2.603	-1.261	0.038	0.461	-0.292	-1.468	0.000
36	A	36	PHE	0	0.003	-0.001	5.245	-0.207	-0.171	-0.001	0.000	-0.035	0.000
37	A	37	VAL	0	0.028	0.036	8.107	0.114	0.114	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.005	0.002	5.816	0.099	0.099	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.864	-0.965	2.450	-7.873	-4.788	1.807	-2.232	-2.660	-0.031
40	A	40	PHE	0	-0.049	-0.020	6.515	0.375	0.375	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	0.002	9.697	0.094	0.094	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.033	0.007	11.214	0.105	0.105	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.023	-0.011	9.292	0.094	0.094	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.800	-0.881	9.483	0.281	0.281	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.045	-0.027	11.180	0.087	0.087	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.095	-0.066	14.317	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.015	0.004	13.147	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.887	0.961	15.336	0.066	0.066	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.042	0.011	17.483	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.036	-0.011	20.896	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.004	-0.010	23.086	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.835	-0.894	23.821	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.054	0.019	21.001	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.940	0.953	23.980	0.094	0.094	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.048	0.014	26.718	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.882	0.966	19.057	0.169	0.169	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.767	-0.861	20.819	-0.275	-0.275	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.031	0.024	24.407	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	0.000	24.907	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.032	-0.012	20.774	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.021	0.009	23.843	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.007	0.015	26.630	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	-0.014	24.746	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.018	-0.019	21.806	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.028	-0.017	25.908	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.022	-0.012	29.415	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.047	-0.019	24.352	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.841	0.927	28.062	0.088	0.088	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.040	0.041	23.843	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.797	-0.906	25.537	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.819	-0.891	22.481	-0.199	-0.199	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.030	-0.046	19.312	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.035	-0.009	21.931	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.879	0.936	25.130	0.144	0.144	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.012	-0.009	19.025	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.849	0.890	18.073	0.276	0.276	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.054	0.048	22.512	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.931	0.978	22.780	0.228	0.228	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	-0.007	21.527	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.028	0.026	22.470	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.019	-0.015	25.489	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.076	-0.047	21.885	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.065	-0.023	23.677	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.015	-0.005	25.319	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.098	-0.030	27.190	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.010	-0.030	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.928	0.946	32.913	0.113	0.113	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.904	-0.950	34.224	-0.086	-0.086	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.815	-0.882	32.717	-0.103	-0.103	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.046	-0.024	28.976	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.004	-0.017	32.191	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.891	-0.936	35.301	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.016	-0.007	30.540	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.064	-0.017	31.933	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.000	-0.001	34.294	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.006	-0.002	35.995	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.018	-0.011	32.089	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.029	-0.006	35.519	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.050	-0.022	38.713	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.034	-0.024	35.939	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.005	0.007	34.311	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.018	0.030	36.311	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.067	0.007	37.939	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.002	-0.010	37.971	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.009	0.006	33.696	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.050	0.042	33.909	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.001	-0.001	35.569	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.049	-0.029	31.604	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.061	0.034	31.245	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.041	0.007	32.250	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.021	-0.010	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.002	0.005	29.618	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.013	-0.011	30.626	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.846	0.912	31.660	0.090	0.090	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.860	-0.925	31.247	-0.106	-0.106	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.044	-0.004	27.403	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.072	-0.049	30.182	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.040	-0.015	32.882	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.909	-0.950	28.324	-0.175	-0.175	0.000	0.000	0.000	0.000

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