FMO DATABASE

FMODB ID: 5398Z

Calculation Name: 5AFF-C-Xray323

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: 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	123
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-991501.061037
FMO2-HF: Nuclear repulsion	943704.665236
FMO2-HF: Total energy	-47796.3958
FMO2-MP2: Total energy	-47936.346554

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:14:ACE )

Summations of interaction energy for fragment #1(C:14: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.
78.93	-47.951	93.137	56.194	-22.45	-0.149

Interaction energy analysis for fragmet #1(C:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.140 / q_NPA : 0.041

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	C	16	GLN	0	-0.112	-0.133	1.897	22.354	-20.728	7.598	41.698	-6.215	-0.087
4	C	17	LYS	1	0.782	0.847	3.642	1.702	1.875	0.023	-0.121	-0.075	0.001
5	C	18	LEU	0	0.029	0.047	5.834	-0.297	-0.297	0.000	0.000	0.000	0.000
6	C	19	VAL	0	-0.050	-0.042	8.329	0.049	0.049	0.000	0.000	0.000	0.000
7	C	20	LEU	0	0.033	0.026	10.804	-0.028	-0.028	0.000	0.000	0.000	0.000
8	C	21	ASN	0	-0.053	-0.045	14.340	0.012	0.012	0.000	0.000	0.000	0.000
9	C	22	ILE	0	0.019	0.010	16.680	0.006	0.006	0.000	0.000	0.000	0.000
10	C	23	SER	0	0.018	0.006	20.453	-0.004	-0.004	0.000	0.000	0.000	0.000
11	C	24	VAL	0	-0.058	-0.036	22.889	0.004	0.004	0.000	0.000	0.000	0.000
12	C	25	GLY	0	0.041	0.035	26.649	0.001	0.001	0.000	0.000	0.000	0.000
13	C	26	GLU	-1	-0.897	-0.951	28.794	-0.064	-0.064	0.000	0.000	0.000	0.000
14	C	27	SER	0	-0.038	-0.005	30.102	0.000	0.000	0.000	0.000	0.000	0.000
15	C	28	GLY	0	0.048	0.001	30.715	0.004	0.004	0.000	0.000	0.000	0.000
16	C	29	ASP	-1	-0.838	-0.920	31.042	-0.047	-0.047	0.000	0.000	0.000	0.000
17	C	30	ARG	1	1.008	0.991	28.853	0.063	0.063	0.000	0.000	0.000	0.000
18	C	31	LEU	0	0.016	0.023	24.737	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	32	THR	0	-0.012	-0.008	26.452	-0.001	-0.001	0.000	0.000	0.000	0.000
20	C	33	ARG	1	0.770	0.901	27.828	0.047	0.047	0.000	0.000	0.000	0.000
21	C	34	ALA	0	0.061	0.038	23.544	0.001	0.001	0.000	0.000	0.000	0.000
22	C	35	ALA	0	-0.015	-0.005	22.808	-0.003	-0.003	0.000	0.000	0.000	0.000
23	C	36	LYS	1	1.009	0.999	23.135	0.035	0.035	0.000	0.000	0.000	0.000
24	C	37	VAL	0	-0.038	-0.002	22.451	0.006	0.006	0.000	0.000	0.000	0.000
25	C	38	LEU	0	0.010	0.009	17.711	0.003	0.003	0.000	0.000	0.000	0.000
26	C	39	GLU	-1	-0.902	-0.943	19.662	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	40	GLN	0	-0.066	-0.029	21.271	0.010	0.010	0.000	0.000	0.000	0.000
28	C	41	LEU	0	-0.013	0.006	17.525	0.006	0.006	0.000	0.000	0.000	0.000
29	C	42	SER	0	-0.019	-0.031	16.249	0.008	0.008	0.000	0.000	0.000	0.000
30	C	43	GLY	0	-0.045	-0.027	18.054	0.018	0.018	0.000	0.000	0.000	0.000
31	C	44	GLN	0	-0.058	-0.042	14.193	0.035	0.035	0.000	0.000	0.000	0.000
32	C	45	THR	0	0.037	0.007	19.177	-0.009	-0.009	0.000	0.000	0.000	0.000
33	C	46	PRO	0	-0.060	-0.018	18.532	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	47	VAL	0	-0.012	0.022	16.617	0.009	0.009	0.000	0.000	0.000	0.000
35	C	48	TYR	0	0.009	-0.031	19.245	0.002	0.002	0.000	0.000	0.000	0.000
36	C	49	SER	0	-0.055	-0.035	19.485	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	50	NME	0	0.016	0.023	21.445	0.000	0.000	0.000	0.000	0.000	0.000
38	C	65	ACE	0	-0.016	-0.025	25.519	0.001	0.001	0.000	0.000	0.000	0.000
39	C	66	ILE	0	0.034	0.019	23.489	0.002	0.002	0.000	0.000	0.000	0.000
40	C	67	ALA	0	0.015	-0.001	20.560	-0.004	-0.004	0.000	0.000	0.000	0.000
41	C	68	VAL	0	-0.050	-0.001	20.392	0.006	0.006	0.000	0.000	0.000	0.000
42	C	69	HIS	0	0.060	0.022	14.696	-0.019	-0.019	0.000	0.000	0.000	0.000
43	C	70	VAL	0	0.033	0.018	15.143	0.020	0.020	0.000	0.000	0.000	0.000
44	C	71	THR	0	-0.056	-0.017	10.178	-0.025	-0.025	0.000	0.000	0.000	0.000
45	C	72	VAL	0	0.035	0.028	10.659	0.047	0.047	0.000	0.000	0.000	0.000
46	C	73	ARG	1	0.964	0.966	6.594	-0.129	-0.129	0.000	0.000	0.000	0.000
47	C	74	GLY	0	0.020	0.006	9.300	-0.051	-0.051	0.000	0.000	0.000	0.000
48	C	75	PRO	0	0.062	0.018	11.270	-0.015	-0.015	0.000	0.000	0.000	0.000
49	C	76	LYS	1	1.008	1.006	14.035	-0.087	-0.087	0.000	0.000	0.000	0.000
50	C	77	ALA	0	-0.050	0.000	9.630	-0.034	-0.034	0.000	0.000	0.000	0.000
51	C	78	GLU	-1	-0.900	-0.957	10.926	0.194	0.194	0.000	0.000	0.000	0.000
52	C	79	GLU	-1	-0.938	-0.970	12.629	0.033	0.033	0.000	0.000	0.000	0.000
53	C	80	ILE	0	-0.078	-0.052	14.400	-0.023	-0.023	0.000	0.000	0.000	0.000
54	C	81	LEU	0	-0.020	-0.007	9.904	-0.037	-0.037	0.000	0.000	0.000	0.000
55	C	82	GLU	-1	-0.862	-0.924	13.672	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	83	ARG	1	0.873	0.949	16.303	0.004	0.004	0.000	0.000	0.000	0.000
57	C	84	GLY	0	0.018	-0.009	17.428	0.000	0.000	0.000	0.000	0.000	0.000
58	C	85	LEU	0	-0.030	-0.030	13.926	-0.016	-0.016	0.000	0.000	0.000	0.000
59	C	86	LYS	1	0.886	0.967	17.551	0.020	0.020	0.000	0.000	0.000	0.000
60	C	87	VAL	0	0.036	0.017	21.026	-0.002	-0.002	0.000	0.000	0.000	0.000
61	C	88	LYS	1	0.842	0.946	18.978	0.130	0.130	0.000	0.000	0.000	0.000
62	C	89	GLU	-1	-0.883	-0.953	21.370	-0.064	-0.064	0.000	0.000	0.000	0.000
63	C	90	TYR	0	-0.063	-0.020	17.639	0.003	0.003	0.000	0.000	0.000	0.000
64	C	91	GLU	-1	-0.927	-0.945	20.139	-0.070	-0.070	0.000	0.000	0.000	0.000
65	C	92	LEU	0	-0.031	-0.008	14.765	-0.017	-0.017	0.000	0.000	0.000	0.000
66	C	93	ARG	1	0.902	0.932	17.895	0.141	0.141	0.000	0.000	0.000	0.000
67	C	94	ARG	1	0.974	0.948	16.898	0.083	0.083	0.000	0.000	0.000	0.000
68	C	95	ARG	1	0.953	0.982	15.993	0.125	0.125	0.000	0.000	0.000	0.000
69	C	96	ASN	0	0.033	0.025	14.481	0.001	0.001	0.000	0.000	0.000	0.000
70	C	97	PHE	0	0.027	0.005	10.506	-0.062	-0.062	0.000	0.000	0.000	0.000
71	C	98	SER	0	0.055	0.023	8.317	0.074	0.074	0.000	0.000	0.000	0.000
72	C	99	GLU	-1	-0.921	-0.993	10.533	-0.235	-0.235	0.000	0.000	0.000	0.000
73	C	100	THR	0	-0.020	-0.022	6.757	0.097	0.097	0.000	0.000	0.000	0.000
74	C	101	GLY	0	0.006	-0.023	6.723	-0.113	-0.113	0.000	0.000	0.000	0.000
75	C	102	ASN	0	-0.104	-0.030	4.354	-0.481	-0.392	0.000	-0.015	-0.074	0.000
76	C	103	PHE	0	0.051	0.033	7.056	0.256	0.256	0.000	0.000	0.000	0.000
77	C	104	GLY	0	0.062	0.038	9.581	-0.067	-0.067	0.000	0.000	0.000	0.000
78	C	105	PHE	0	-0.049	-0.025	12.316	0.036	0.036	0.000	0.000	0.000	0.000
79	C	106	GLY	0	0.086	0.053	15.946	-0.007	-0.007	0.000	0.000	0.000	0.000
80	C	107	ILE	0	-0.008	-0.029	18.824	0.008	0.008	0.000	0.000	0.000	0.000
81	C	108	SER	0	-0.003	-0.026	21.285	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	109	GLU	-1	-0.830	-0.889	24.490	-0.052	-0.052	0.000	0.000	0.000	0.000
83	C	110	HIS	0	-0.025	0.002	22.875	-0.005	-0.005	0.000	0.000	0.000	0.000
84	C	111	ILE	0	0.053	0.005	23.843	0.006	0.006	0.000	0.000	0.000	0.000
85	C	112	ASP	-1	-0.908	-0.952	24.586	-0.054	-0.054	0.000	0.000	0.000	0.000
86	C	113	LEU	0	-0.066	-0.039	19.581	0.001	0.001	0.000	0.000	0.000	0.000
87	C	114	GLY	0	0.028	-0.005	23.331	0.007	0.007	0.000	0.000	0.000	0.000
88	C	115	ILE	0	-0.071	-0.009	22.364	0.006	0.006	0.000	0.000	0.000	0.000
89	C	116	LYS	1	1.008	0.992	26.509	0.008	0.008	0.000	0.000	0.000	0.000
90	C	117	TYR	0	0.008	0.012	29.306	-0.004	-0.004	0.000	0.000	0.000	0.000
91	C	118	ASP	-1	-0.806	-0.878	31.117	-0.019	-0.019	0.000	0.000	0.000	0.000
92	C	119	PRO	0	0.046	0.039	32.850	-0.004	-0.004	0.000	0.000	0.000	0.000
93	C	120	SER	0	-0.033	-0.025	34.349	0.000	0.000	0.000	0.000	0.000	0.000
94	C	121	ILE	0	-0.084	-0.083	28.365	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	122	GLY	0	-0.011	-0.019	30.994	-0.004	-0.004	0.000	0.000	0.000	0.000
96	C	123	ILE	0	-0.001	0.000	27.641	0.000	0.000	0.000	0.000	0.000	0.000
97	C	124	TYR	0	-0.060	-0.037	24.609	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	125	GLY	0	0.063	0.044	23.381	0.002	0.002	0.000	0.000	0.000	0.000
99	C	126	MET	0	-0.046	-0.030	18.301	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	127	ASP	-1	-0.872	-0.914	15.433	-0.219	-0.219	0.000	0.000	0.000	0.000
101	C	128	PHE	0	-0.012	-0.019	13.383	-0.005	-0.005	0.000	0.000	0.000	0.000
102	C	129	TYR	0	-0.008	-0.024	6.935	0.028	0.028	0.000	0.000	0.000	0.000
103	C	130	CYS	0	0.065	0.042	6.724	0.050	0.050	0.000	0.000	0.000	0.000
104	C	131	CYS	0	-0.059	-0.060	2.767	-0.847	-0.016	0.252	-0.594	-0.488	0.000
105	C	132	MET	0	-0.045	-0.258	2.302	23.847	-9.870	20.978	19.367	-6.628	-0.028
106	C	133	THR	0	-0.075	0.057	1.853	30.736	-16.852	64.281	-7.806	-8.887	-0.037
107	C	134	ARG	1	0.895	0.932	3.207	1.322	-2.265	0.005	3.665	-0.083	0.002
108	C	135	NME	0	0.047	0.041	5.869	0.144	0.144	0.000	0.000	0.000	0.000
109	C	154	ACE	0	-0.003	-0.005	6.563	0.058	0.058	0.000	0.000	0.000	0.000
110	C	155	THR	0	0.049	0.013	7.568	-0.077	-0.077	0.000	0.000	0.000	0.000
111	C	156	ARG	1	0.921	1.021	9.401	0.216	0.216	0.000	0.000	0.000	0.000
112	C	157	GLU	-1	-0.907	-0.962	11.669	-0.060	-0.060	0.000	0.000	0.000	0.000
113	C	158	GLU	-1	-0.849	-0.925	10.578	0.101	0.101	0.000	0.000	0.000	0.000
114	C	159	THR	0	-0.009	-0.004	7.385	0.092	0.092	0.000	0.000	0.000	0.000
115	C	160	ILE	0	-0.031	-0.009	10.002	0.021	0.021	0.000	0.000	0.000	0.000
116	C	161	ARG	1	0.909	0.941	13.303	0.057	0.057	0.000	0.000	0.000	0.000
117	C	162	TRP	0	0.023	0.027	9.330	-0.021	-0.021	0.000	0.000	0.000	0.000
118	C	163	PHE	0	0.010	-0.001	12.256	0.021	0.021	0.000	0.000	0.000	0.000
119	C	164	LYS	1	0.918	0.946	13.347	0.115	0.115	0.000	0.000	0.000	0.000
120	C	165	GLN	0	-0.045	-0.007	15.188	0.024	0.024	0.000	0.000	0.000	0.000
121	C	166	ARG	1	0.935	0.971	12.837	-0.132	-0.132	0.000	0.000	0.000	0.000
122	C	167	PHE	0	0.016	0.009	11.587	-0.024	-0.024	0.000	0.000	0.000	0.000
123	C	168	NME	0	0.001	0.023	17.097	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:14:ACE )