FMO DATABASE

FMODB ID: XQ88Y

Calculation Name: 3CT6-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CT6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CIV6

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181213

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1116725.822759
FMO2-HF: Nuclear repulsion	1066134.98827
FMO2-HF: Total energy	-50590.834489
FMO2-MP2: Total energy	-50737.438646

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.
-177.304	-171.719	2.581	-2.914	-5.253	-0.025

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 : 1 / q_Mulliken : 0.859 / q_NPA : 0.920

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	TYR	0	0.054	0.023	3.206	-5.402	-1.875	0.075	-1.315	-2.287	-0.005
4	A	4	GLY	0	0.055	0.030	6.051	1.706	1.706	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.075	-0.027	9.750	0.018	0.018	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.063	0.034	12.864	0.741	0.741	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.049	-0.026	15.356	0.429	0.429	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.063	0.032	18.368	0.325	0.325	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.060	-0.058	20.986	0.386	0.386	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.003	0.000	24.683	0.286	0.286	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.046	0.018	27.845	0.275	0.275	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.054	0.030	27.641	-0.431	-0.431	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.933	-0.977	28.106	-9.597	-9.597	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.004	-0.006	26.005	-0.186	-0.186	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.017	0.022	23.740	-0.364	-0.364	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.025	-0.017	23.930	-0.549	-0.549	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.005	-0.005	25.760	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.017	0.009	21.644	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.962	0.986	19.227	15.439	15.439	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.930	0.956	22.256	10.677	10.677	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.014	0.011	24.649	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.011	0.001	18.131	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.803	0.893	16.492	17.521	17.521	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.993	-0.977	21.806	-11.435	-11.435	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.087	-0.040	19.791	0.223	0.223	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.014	0.006	16.642	-0.536	-0.536	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.943	0.974	18.337	13.834	13.834	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.080	-0.056	15.109	0.269	0.269	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.031	0.016	12.684	-1.169	-1.169	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.064	0.040	10.739	0.891	0.891	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.029	-0.012	12.635	-0.535	-0.535	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.061	-0.030	15.389	0.706	0.706	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.003	-0.013	17.462	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.013	0.011	20.444	0.536	0.536	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.058	-0.005	22.852	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.028	0.010	25.755	0.202	0.202	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.005	0.019	27.376	-0.457	-0.457	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.839	-0.932	27.672	-10.836	-10.836	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.117	-0.071	30.355	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.006	-0.004	32.527	0.297	0.297	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.912	-0.924	33.658	-8.574	-8.574	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.024	-0.017	31.525	-0.372	-0.372	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.009	-0.014	29.623	0.220	0.220	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.011	-0.003	24.113	-0.379	-0.379	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.015	-0.019	25.047	0.149	0.149	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.062	0.036	19.629	-0.387	-0.387	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.828	-0.910	21.382	-12.542	-12.542	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.807	0.893	22.082	11.085	11.085	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.030	-0.018	18.070	-0.495	-0.495	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.060	0.039	16.425	-1.137	-1.137	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.017	-0.010	17.399	-0.944	-0.944	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.005	0.009	18.133	-0.553	-0.553	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.008	-0.005	12.394	-1.096	-1.096	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.836	-0.942	13.524	-22.401	-22.401	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-1.004	-0.994	14.749	-16.498	-16.498	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.103	-0.049	11.273	-2.260	-2.260	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.919	-0.975	11.023	-24.496	-24.496	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.071	-0.019	6.855	-2.184	-2.184	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.815	-0.919	4.870	-35.476	-35.476	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.089	-0.044	2.333	-2.884	-0.944	2.507	-1.590	-2.858	-0.020
61	A	61	LEU	0	-0.003	0.004	5.445	0.434	0.434	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.021	-0.003	8.107	1.574	1.574	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.009	0.003	11.056	1.125	1.125	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.009	-0.003	13.991	0.712	0.712	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.059	0.012	17.705	0.275	0.275	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.742	-0.806	21.013	-11.575	-11.575	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.053	-0.039	24.721	0.155	0.155	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.079	0.028	25.245	-0.383	-0.383	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.012	-0.023	25.617	-0.127	-0.127	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.069	-0.028	22.814	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.812	0.921	17.069	14.631	14.631	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.057	0.022	20.843	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.004	-0.020	21.490	-0.255	-0.255	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.003	0.006	16.580	-0.423	-0.423	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.846	-0.923	16.825	-15.590	-15.590	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.004	-0.004	17.422	-0.238	-0.238	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.002	-0.005	15.295	-0.216	-0.216	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.042	-0.030	12.856	-1.110	-1.110	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.955	-0.970	13.129	-14.481	-14.481	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.133	-0.058	15.527	0.285	0.285	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.033	-0.017	11.153	-0.300	-0.300	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.889	-0.928	9.016	-21.384	-21.384	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.759	0.906	7.215	23.487	23.487	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.904	-0.944	4.163	-28.114	-27.996	-0.001	-0.009	-0.108	0.000
85	A	85	LEU	0	-0.020	-0.023	6.967	-1.442	-1.442	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.044	-0.017	8.301	0.073	0.073	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.001	-0.002	10.615	0.295	0.295	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.008	-0.006	11.891	0.324	0.324	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.020	-0.010	16.435	0.519	0.519	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.071	0.040	18.611	0.357	0.357	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.012	0.008	21.211	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.002	0.006	20.728	-0.440	-0.440	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.034	0.009	21.324	-0.588	-0.588	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.854	-0.942	22.150	-12.213	-12.213	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.049	0.018	19.672	-0.400	-0.400	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.026	0.019	17.180	-0.911	-0.911	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.020	-0.003	17.478	-0.821	-0.821	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.010	-0.013	17.851	-0.227	-0.227	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.001	-0.004	13.542	-0.604	-0.604	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.001	-0.015	13.855	-1.642	-1.642	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.013	0.013	15.208	-0.639	-0.639	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.024	-0.016	14.087	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.019	-0.011	8.216	-0.838	-0.838	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.797	-0.902	11.942	-20.307	-20.307	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.059	-0.013	14.536	0.178	0.178	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.022	-0.009	10.892	0.339	0.339	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.054	-0.010	10.731	-0.774	-0.774	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.026	-0.004	8.017	-2.253	-2.253	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.076	0.020	6.118	1.704	1.704	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.981	-0.991	8.166	-18.754	-18.754	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.075	0.039	11.059	1.738	1.738	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.006	-0.015	9.611	1.551	1.551	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.905	0.953	9.967	26.678	26.678	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.923	-0.942	13.861	-15.460	-15.460	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.046	-0.031	16.224	1.811	1.811	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.013	0.000	14.501	0.963	0.963	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.915	-0.928	18.100	-12.952	-12.952	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.896	0.931	19.712	14.501	14.501	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.130	-0.065	20.727	0.553	0.553	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.004	0.010	20.192	0.031	0.031	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.032	-0.012	22.404	0.600	0.600	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.907	-0.963	24.071	-10.430	-10.430	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.757	0.872	22.185	13.041	13.041	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.983	0.984	26.094	9.245	9.245	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.061	-0.017	29.337	0.371	0.371	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.017	-0.007	28.184	-0.305	-0.305	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.002	-0.007	30.906	0.220	0.220	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.017	0.009	32.762	0.057	0.057	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.014	-0.017	35.964	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.026	0.013	38.159	0.058	0.058	0.000	0.000	0.000	0.000
131	A	0	NME	0	-0.010	0.017	41.503	0.118	0.118	0.000	0.000	0.000	0.000

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