FMO DATABASE

FMODB ID: GN8Z1

Calculation Name: 1CF7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CF7

Chain ID: B

ChEMBL ID:

UniProt ID: Q16254

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptH
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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-548858.51884
FMO2-HF: Nuclear repulsion	515498.411083
FMO2-HF: Total energy	-33360.107756
FMO2-MP2: Total energy	-33456.181954

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(B:68:GLY)

Summations of interaction energy for fragment #1(B:68:GLY)

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.
-3.793	-0.672	1.208	-2.018	-2.309	-0.009

Interaction energy analysis for fragmet #1(B:68:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.018

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	B	70	GLY	0	0.033	0.021	3.776	2.328	3.697	-0.018	-0.795	-0.556	0.003
4	B	71	LEU	0	0.043	0.002	6.495	-0.122	-0.122	0.000	0.000	0.000	0.000
5	B	72	ARG	1	0.980	1.000	6.944	-1.689	-1.689	0.000	0.000	0.000	0.000
6	B	73	HIS	0	0.033	0.026	2.832	-3.513	-1.893	1.228	-1.204	-1.644	-0.012
7	B	74	PHE	0	0.028	-0.003	4.817	-0.789	-0.738	-0.001	-0.009	-0.040	0.000
8	B	75	SER	0	0.009	-0.012	7.532	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	76	MET	0	-0.014	0.005	6.735	0.070	0.070	0.000	0.000	0.000	0.000
10	B	77	LYS	1	0.963	0.993	6.463	1.139	1.139	0.000	0.000	0.000	0.000
11	B	78	VAL	0	-0.007	-0.010	9.478	0.064	0.064	0.000	0.000	0.000	0.000
12	B	79	CYS	0	-0.030	-0.018	12.489	0.021	0.021	0.000	0.000	0.000	0.000
13	B	80	GLU	-1	-0.903	-0.935	10.682	-0.500	-0.500	0.000	0.000	0.000	0.000
14	B	81	LYS	1	0.808	0.903	13.618	0.500	0.500	0.000	0.000	0.000	0.000
15	B	82	VAL	0	0.023	0.005	15.437	0.027	0.027	0.000	0.000	0.000	0.000
16	B	83	GLN	0	0.012	0.023	17.636	0.033	0.033	0.000	0.000	0.000	0.000
17	B	84	ARG	1	0.915	0.952	17.607	0.221	0.221	0.000	0.000	0.000	0.000
18	B	85	LYS	1	0.905	0.956	18.821	0.246	0.246	0.000	0.000	0.000	0.000
19	B	86	GLY	0	0.009	0.052	21.445	0.013	0.013	0.000	0.000	0.000	0.000
20	B	87	THR	0	-0.049	-0.054	23.709	0.016	0.016	0.000	0.000	0.000	0.000
21	B	88	THR	0	-0.007	-0.016	19.728	-0.017	-0.017	0.000	0.000	0.000	0.000
22	B	89	SER	0	0.039	0.009	22.022	0.016	0.016	0.000	0.000	0.000	0.000
23	B	90	TYR	0	-0.054	-0.038	17.947	-0.024	-0.024	0.000	0.000	0.000	0.000
24	B	91	ASN	0	0.009	-0.021	18.805	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	92	GLU	-1	-0.804	-0.852	19.539	-0.225	-0.225	0.000	0.000	0.000	0.000
26	B	93	VAL	0	0.005	-0.014	14.885	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	94	ALA	0	-0.029	-0.029	14.748	-0.068	-0.068	0.000	0.000	0.000	0.000
28	B	95	ASP	-1	-0.855	-0.925	14.837	-0.352	-0.352	0.000	0.000	0.000	0.000
29	B	96	GLU	-1	-0.841	-0.937	15.244	-0.393	-0.393	0.000	0.000	0.000	0.000
30	B	97	LEU	0	-0.030	-0.007	9.929	-0.084	-0.084	0.000	0.000	0.000	0.000
31	B	98	VAL	0	-0.040	-0.026	10.786	-0.171	-0.171	0.000	0.000	0.000	0.000
32	B	99	SER	0	0.005	0.001	12.202	-0.067	-0.067	0.000	0.000	0.000	0.000
33	B	100	GLU	-1	-0.867	-0.936	10.173	-0.791	-0.791	0.000	0.000	0.000	0.000
34	B	101	PHE	0	-0.066	-0.040	4.783	-0.270	-0.189	-0.001	-0.010	-0.069	0.000
35	B	102	THR	0	-0.003	-0.022	8.674	0.038	0.038	0.000	0.000	0.000	0.000
36	B	103	ASN	0	-0.084	-0.024	11.665	0.131	0.131	0.000	0.000	0.000	0.000
37	B	104	SER	0	-0.009	0.016	7.454	0.083	0.083	0.000	0.000	0.000	0.000
38	B	105	ASN	0	0.051	-0.003	9.726	0.009	0.009	0.000	0.000	0.000	0.000
39	B	106	ASN	0	-0.101	-0.043	6.166	0.076	0.076	0.000	0.000	0.000	0.000
40	B	107	HIS	0	0.005	0.021	9.418	0.091	0.091	0.000	0.000	0.000	0.000
41	B	108	LEU	0	0.046	0.021	10.851	0.076	0.076	0.000	0.000	0.000	0.000
42	B	109	ALA	0	0.053	0.016	14.140	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	110	ALA	0	-0.044	-0.007	16.680	0.005	0.005	0.000	0.000	0.000	0.000
44	B	111	ASP	-1	-0.892	-0.965	13.122	-0.264	-0.264	0.000	0.000	0.000	0.000
45	B	112	SER	0	0.022	0.014	14.030	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	113	ALA	0	-0.025	-0.005	15.085	-0.020	-0.020	0.000	0.000	0.000	0.000
47	B	114	TYR	0	-0.012	-0.006	14.696	0.027	0.027	0.000	0.000	0.000	0.000
48	B	115	ASP	-1	-0.797	-0.906	10.714	-0.707	-0.707	0.000	0.000	0.000	0.000
49	B	116	GLN	0	0.024	0.025	12.406	-0.027	-0.027	0.000	0.000	0.000	0.000
50	B	117	LYS	1	0.895	0.939	14.715	0.205	0.205	0.000	0.000	0.000	0.000
51	B	118	ASN	0	-0.031	-0.026	11.449	0.015	0.015	0.000	0.000	0.000	0.000
52	B	119	ILE	0	0.041	0.026	9.454	0.072	0.072	0.000	0.000	0.000	0.000
53	B	120	ARG	1	0.911	0.957	12.113	0.334	0.334	0.000	0.000	0.000	0.000
54	B	121	ARG	1	0.825	0.912	15.620	0.068	0.068	0.000	0.000	0.000	0.000
55	B	122	ARG	1	0.899	0.961	10.499	0.110	0.110	0.000	0.000	0.000	0.000
56	B	123	VAL	0	0.055	0.019	12.846	0.061	0.061	0.000	0.000	0.000	0.000
57	B	124	TYR	0	-0.030	-0.008	14.295	0.033	0.033	0.000	0.000	0.000	0.000
58	B	125	ASP	-1	-0.820	-0.913	14.684	0.060	0.060	0.000	0.000	0.000	0.000
59	B	126	ALA	0	-0.015	0.003	12.547	0.028	0.028	0.000	0.000	0.000	0.000
60	B	127	LEU	0	0.007	-0.003	14.630	0.017	0.017	0.000	0.000	0.000	0.000
61	B	128	ASN	0	0.029	0.002	17.689	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	129	VAL	0	0.025	0.025	16.475	0.009	0.009	0.000	0.000	0.000	0.000
63	B	130	LEU	0	0.002	-0.018	15.092	0.002	0.002	0.000	0.000	0.000	0.000
64	B	131	MET	0	-0.042	-0.021	18.535	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	132	ALA	0	0.006	0.010	21.955	0.001	0.001	0.000	0.000	0.000	0.000
66	B	133	MET	0	-0.041	-0.006	19.560	0.012	0.012	0.000	0.000	0.000	0.000
67	B	134	ASN	0	-0.030	-0.018	22.610	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	135	ILE	0	-0.030	0.003	18.715	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	136	ILE	0	-0.069	-0.049	18.917	-0.020	-0.020	0.000	0.000	0.000	0.000
70	B	137	SER	0	0.021	0.014	22.336	0.009	0.009	0.000	0.000	0.000	0.000
71	B	138	LYS	1	0.848	0.927	22.679	0.091	0.091	0.000	0.000	0.000	0.000
72	B	139	GLU	-1	-0.853	-0.929	24.868	-0.043	-0.043	0.000	0.000	0.000	0.000
73	B	140	LYS	1	0.949	0.969	28.636	0.058	0.058	0.000	0.000	0.000	0.000
74	B	141	LYS	1	0.861	0.898	26.116	0.080	0.080	0.000	0.000	0.000	0.000
75	B	142	GLU	-1	-0.848	-0.889	25.993	-0.088	-0.088	0.000	0.000	0.000	0.000
76	B	143	ILE	0	-0.044	-0.020	20.215	0.012	0.012	0.000	0.000	0.000	0.000
77	B	144	LYS	1	0.955	0.970	23.792	0.058	0.058	0.000	0.000	0.000	0.000
78	B	145	TRP	0	0.061	0.028	18.244	0.001	0.001	0.000	0.000	0.000	0.000
79	B	146	ILE	0	0.016	0.024	22.552	0.005	0.005	0.000	0.000	0.000	0.000
80	B	147	GLY	0	-0.028	-0.020	22.312	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	148	LEU	0	-0.003	-0.007	17.183	0.007	0.007	0.000	0.000	0.000	0.000
82	B	149	PRO	0	0.025	0.039	21.083	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:68:GLY)