FMO DATABASE

FMODB ID: NN55Q

Calculation Name: 5AFF-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AFF

Chain ID: C

ChEMBL ID:

UniProt ID: G0SHQ2

Base Structure: X-ray

Registration Date: 2023-09-24

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-971630.627614
FMO2-HF: Nuclear repulsion	924342.816497
FMO2-HF: Total energy	-47287.811117
FMO2-MP2: Total energy	-47425.699868

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(C:15:ILE)

Summations of interaction energy for fragment #1(C:15:ILE)

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.
-19.157	-29.87	39.826	-14.169	-14.945	-0.064

Interaction energy analysis for fragmet #1(C:15:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.000

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	C	17	LYS	1	0.848	0.909	3.660	1.396	3.599	-0.007	-0.972	-1.224	-0.001
4	C	18	LEU	0	0.015	0.038	5.666	-0.174	-0.174	0.000	0.000	0.000	0.000
5	C	19	VAL	0	-0.052	-0.043	8.008	0.052	0.052	0.000	0.000	0.000	0.000
6	C	20	LEU	0	0.026	0.025	10.961	0.080	0.080	0.000	0.000	0.000	0.000
7	C	21	ASN	0	-0.034	-0.047	14.515	0.001	0.001	0.000	0.000	0.000	0.000
8	C	22	ILE	0	0.030	0.022	17.313	0.020	0.020	0.000	0.000	0.000	0.000
9	C	23	SER	0	-0.001	0.005	21.128	0.000	0.000	0.000	0.000	0.000	0.000
10	C	24	VAL	0	-0.062	-0.043	23.449	0.004	0.004	0.000	0.000	0.000	0.000
11	C	25	GLY	0	0.030	0.024	27.177	-0.002	-0.002	0.000	0.000	0.000	0.000
12	C	26	GLU	-1	-0.888	-0.950	29.668	-0.088	-0.088	0.000	0.000	0.000	0.000
13	C	27	SER	0	-0.067	-0.038	30.880	-0.007	-0.007	0.000	0.000	0.000	0.000
14	C	28	GLY	0	0.068	0.025	31.587	0.008	0.008	0.000	0.000	0.000	0.000
15	C	29	ASP	-1	-0.778	-0.878	31.819	-0.118	-0.118	0.000	0.000	0.000	0.000
16	C	30	ARG	1	0.955	0.994	28.790	0.109	0.109	0.000	0.000	0.000	0.000
17	C	31	LEU	0	0.036	0.036	26.041	-0.012	-0.012	0.000	0.000	0.000	0.000
18	C	32	THR	0	-0.002	-0.018	26.954	-0.017	-0.017	0.000	0.000	0.000	0.000
19	C	33	ARG	1	0.727	0.838	27.957	0.105	0.105	0.000	0.000	0.000	0.000
20	C	34	ALA	0	0.068	0.036	24.296	-0.010	-0.010	0.000	0.000	0.000	0.000
21	C	35	ALA	0	-0.006	-0.003	23.247	-0.024	-0.024	0.000	0.000	0.000	0.000
22	C	36	LYS	1	0.972	0.972	23.366	0.141	0.141	0.000	0.000	0.000	0.000
23	C	37	VAL	0	-0.020	0.013	21.757	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	38	LEU	0	0.004	-0.004	17.740	-0.025	-0.025	0.000	0.000	0.000	0.000
25	C	39	GLU	-1	-0.915	-0.943	19.424	-0.312	-0.312	0.000	0.000	0.000	0.000
26	C	40	GLN	0	-0.073	-0.037	21.047	-0.020	-0.020	0.000	0.000	0.000	0.000
27	C	41	LEU	0	-0.032	0.003	16.737	-0.009	-0.009	0.000	0.000	0.000	0.000
28	C	42	SER	0	-0.018	-0.031	15.814	-0.055	-0.055	0.000	0.000	0.000	0.000
29	C	43	GLY	0	0.025	0.019	16.658	-0.055	-0.055	0.000	0.000	0.000	0.000
30	C	44	GLN	0	-0.058	-0.044	14.241	-0.073	-0.073	0.000	0.000	0.000	0.000
31	C	45	THR	0	0.037	0.032	19.246	0.013	0.013	0.000	0.000	0.000	0.000
32	C	46	PRO	0	-0.056	-0.022	19.312	-0.031	-0.031	0.000	0.000	0.000	0.000
33	C	47	VAL	0	-0.014	0.009	17.220	0.025	0.025	0.000	0.000	0.000	0.000
34	C	48	TYR	0	0.010	-0.014	20.208	0.005	0.005	0.000	0.000	0.000	0.000
35	C	49	SER	0	0.011	0.015	20.429	0.001	0.001	0.000	0.000	0.000	0.000
36	C	66	ILE	0	-0.007	-0.005	24.841	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	67	ALA	0	0.022	-0.002	21.234	0.004	0.004	0.000	0.000	0.000	0.000
38	C	68	VAL	0	-0.048	-0.006	21.277	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	69	HIS	0	0.019	0.004	15.744	-0.054	-0.054	0.000	0.000	0.000	0.000
40	C	70	VAL	0	0.026	0.017	15.114	0.008	0.008	0.000	0.000	0.000	0.000
41	C	71	THR	0	-0.039	-0.012	10.191	-0.105	-0.105	0.000	0.000	0.000	0.000
42	C	72	VAL	0	0.029	0.017	10.536	0.064	0.064	0.000	0.000	0.000	0.000
43	C	73	ARG	1	0.954	0.960	7.644	1.048	1.048	0.000	0.000	0.000	0.000
44	C	74	GLY	0	0.029	0.022	6.876	0.327	0.327	0.000	0.000	0.000	0.000
45	C	75	PRO	0	0.047	0.018	8.103	-0.134	-0.134	0.000	0.000	0.000	0.000
46	C	76	LYS	1	0.950	0.962	10.170	0.653	0.653	0.000	0.000	0.000	0.000
47	C	77	ALA	0	-0.039	-0.007	7.131	0.046	0.046	0.000	0.000	0.000	0.000
48	C	78	GLU	-1	-0.911	-0.966	6.107	-1.037	-1.037	0.000	0.000	0.000	0.000
49	C	79	GLU	-1	-0.912	-0.961	8.739	-0.455	-0.455	0.000	0.000	0.000	0.000
50	C	80	ILE	0	-0.051	-0.010	11.714	0.111	0.111	0.000	0.000	0.000	0.000
51	C	81	LEU	0	-0.008	-0.006	6.290	0.093	0.093	0.000	0.000	0.000	0.000
52	C	82	GLU	-1	-0.804	-0.869	10.404	-0.140	-0.140	0.000	0.000	0.000	0.000
53	C	83	ARG	1	0.907	0.948	11.863	0.467	0.467	0.000	0.000	0.000	0.000
54	C	84	GLY	0	0.032	0.021	13.897	0.041	0.041	0.000	0.000	0.000	0.000
55	C	85	LEU	0	-0.059	-0.047	10.363	0.056	0.056	0.000	0.000	0.000	0.000
56	C	86	LYS	1	0.807	0.906	14.177	0.263	0.263	0.000	0.000	0.000	0.000
57	C	87	VAL	0	0.020	0.018	17.228	0.023	0.023	0.000	0.000	0.000	0.000
58	C	88	LYS	1	0.812	0.904	16.481	0.107	0.107	0.000	0.000	0.000	0.000
59	C	89	GLU	-1	-0.909	-0.950	18.367	-0.022	-0.022	0.000	0.000	0.000	0.000
60	C	90	TYR	0	-0.066	-0.058	13.598	0.020	0.020	0.000	0.000	0.000	0.000
61	C	91	GLU	-1	-0.923	-0.941	16.424	0.078	0.078	0.000	0.000	0.000	0.000
62	C	92	LEU	0	-0.023	-0.019	12.695	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	93	ARG	1	0.928	0.959	16.887	-0.021	-0.021	0.000	0.000	0.000	0.000
64	C	94	ARG	1	0.989	0.968	16.926	-0.181	-0.181	0.000	0.000	0.000	0.000
65	C	95	ARG	1	0.975	0.982	16.784	-0.070	-0.070	0.000	0.000	0.000	0.000
66	C	96	ASN	0	-0.047	-0.017	14.765	0.015	0.015	0.000	0.000	0.000	0.000
67	C	97	PHE	0	0.038	0.026	10.252	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	98	SER	0	0.041	0.008	10.129	-0.015	-0.015	0.000	0.000	0.000	0.000
69	C	99	GLU	-1	-0.770	-0.885	12.205	0.516	0.516	0.000	0.000	0.000	0.000
70	C	100	THR	0	-0.015	-0.001	8.965	0.042	0.042	0.000	0.000	0.000	0.000
71	C	101	GLY	0	0.035	0.025	8.131	0.430	0.430	0.000	0.000	0.000	0.000
72	C	102	ASN	0	-0.063	0.000	5.359	-0.188	-0.188	0.000	0.000	0.000	0.000
73	C	103	PHE	0	0.040	0.008	5.967	-0.078	-0.078	0.000	0.000	0.000	0.000
74	C	104	GLY	0	0.050	0.028	9.518	-0.193	-0.193	0.000	0.000	0.000	0.000
75	C	105	PHE	0	-0.024	-0.009	11.585	0.094	0.094	0.000	0.000	0.000	0.000
76	C	106	GLY	0	0.104	0.060	15.544	-0.046	-0.046	0.000	0.000	0.000	0.000
77	C	107	ILE	0	-0.057	-0.015	17.916	0.031	0.031	0.000	0.000	0.000	0.000
78	C	108	SER	0	0.060	0.017	20.508	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	109	GLU	-1	-0.880	-0.947	23.640	-0.105	-0.105	0.000	0.000	0.000	0.000
80	C	110	HIS	0	-0.031	-0.021	21.735	-0.005	-0.005	0.000	0.000	0.000	0.000
81	C	111	ILE	0	0.018	0.003	22.290	-0.020	-0.020	0.000	0.000	0.000	0.000
82	C	112	ASP	-1	-0.857	-0.920	21.877	-0.145	-0.145	0.000	0.000	0.000	0.000
83	C	113	LEU	0	-0.041	-0.021	17.147	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	114	GLY	0	-0.016	-0.009	20.065	-0.030	-0.030	0.000	0.000	0.000	0.000
85	C	115	ILE	0	-0.084	-0.027	20.193	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	116	LYS	1	0.895	0.931	24.372	0.194	0.194	0.000	0.000	0.000	0.000
87	C	117	TYR	0	0.045	0.016	27.984	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	118	ASP	-1	-0.788	-0.873	29.370	-0.161	-0.161	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.030	0.012	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	120	SER	0	-0.027	-0.015	34.299	0.005	0.005	0.000	0.000	0.000	0.000
91	C	121	ILE	0	-0.027	-0.013	27.812	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	122	GLY	0	0.004	0.011	30.883	0.003	0.003	0.000	0.000	0.000	0.000
93	C	123	ILE	0	0.024	0.004	27.147	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	124	TYR	0	-0.053	-0.041	24.446	0.010	0.010	0.000	0.000	0.000	0.000
95	C	125	GLY	0	0.092	0.061	23.080	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	126	MET	0	-0.073	-0.036	17.319	-0.032	-0.032	0.000	0.000	0.000	0.000
97	C	127	ASP	-1	-0.861	-0.908	15.674	-0.181	-0.181	0.000	0.000	0.000	0.000
98	C	128	PHE	0	0.013	-0.019	12.214	-0.079	-0.079	0.000	0.000	0.000	0.000
99	C	129	TYR	0	-0.018	-0.013	8.304	0.136	0.136	0.000	0.000	0.000	0.000
100	C	130	CYS	0	0.031	0.021	5.746	-0.377	-0.377	0.000	0.000	0.000	0.000
101	C	131	CYS	0	-0.034	-0.008	3.943	-0.198	0.860	0.000	-0.617	-0.441	-0.002
102	C	132	MET	0	0.022	0.026	1.811	-9.433	-14.559	17.033	-6.370	-5.537	-0.056
103	C	133	THR	0	-0.008	-0.026	1.651	-6.858	-18.123	22.368	-5.588	-5.515	0.004
104	C	134	ARG	1	0.906	0.936	2.817	-4.361	-2.590	0.368	-0.454	-1.686	-0.008
105	C	155	THR	0	0.029	-0.013	9.512	-0.017	-0.017	0.000	0.000	0.000	0.000
106	C	156	ARG	1	0.737	0.833	10.437	-0.339	-0.339	0.000	0.000	0.000	0.000
107	C	157	GLU	-1	-0.802	-0.881	12.029	0.509	0.509	0.000	0.000	0.000	0.000
108	C	158	GLU	-1	-0.776	-0.839	9.173	1.370	1.370	0.000	0.000	0.000	0.000
109	C	159	THR	0	0.000	-0.014	6.656	0.081	0.081	0.000	0.000	0.000	0.000
110	C	160	ILE	0	-0.028	-0.009	8.319	-0.207	-0.207	0.000	0.000	0.000	0.000
111	C	161	ARG	1	0.806	0.879	11.505	-0.645	-0.645	0.000	0.000	0.000	0.000
112	C	162	TRP	0	0.024	0.005	3.139	-0.464	0.182	0.064	-0.168	-0.542	-0.001
113	C	163	PHE	0	0.013	0.003	8.498	-0.121	-0.121	0.000	0.000	0.000	0.000
114	C	164	LYS	1	0.931	0.970	9.760	-0.384	-0.384	0.000	0.000	0.000	0.000
115	C	165	GLN	0	-0.036	-0.004	10.538	-0.016	-0.016	0.000	0.000	0.000	0.000
116	C	166	ARG	1	0.893	0.957	6.196	0.054	0.054	0.000	0.000	0.000	0.000
117	C	167	PHE	0	0.047	0.024	7.048	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:15:ILE)