FMO DATABASE

FMODB ID: 82G4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-549521.384106
FMO2-HF: Nuclear repulsion	516160.362024
FMO2-HF: Total energy	-33361.022082
FMO2-MP2: Total energy	-33457.001393

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.
-3.71	-0.396	0.944	-1.761	-2.495	-0.002

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 : 0.046 / q_NPA : 0.023

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	0.038	0.024	3.776	2.264	3.658	-0.018	-0.818	-0.558	0.003
4	B	71	LEU	0	0.033	0.000	6.531	-0.140	-0.140	0.000	0.000	0.000	0.000
5	B	72	ARG	1	0.980	0.995	7.113	-1.696	-1.696	0.000	0.000	0.000	0.000
6	B	73	HIS	0	0.002	0.015	2.810	-2.969	-1.192	0.964	-0.919	-1.822	-0.005
7	B	74	PHE	0	0.048	0.005	4.839	-0.812	-0.761	-0.001	-0.009	-0.040	0.000
8	B	75	SER	0	-0.001	-0.016	7.557	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	76	MET	0	-0.014	0.008	6.398	0.094	0.094	0.000	0.000	0.000	0.000
10	B	77	LYS	1	0.886	0.948	7.100	0.963	0.963	0.000	0.000	0.000	0.000
11	B	78	VAL	0	-0.009	-0.015	9.484	0.074	0.074	0.000	0.000	0.000	0.000
12	B	79	CYS	0	-0.009	-0.007	12.501	0.035	0.035	0.000	0.000	0.000	0.000
13	B	80	GLU	-1	-0.885	-0.914	10.206	-0.610	-0.610	0.000	0.000	0.000	0.000
14	B	81	LYS	1	0.799	0.882	13.478	0.527	0.527	0.000	0.000	0.000	0.000
15	B	82	VAL	0	0.019	0.003	15.440	0.028	0.028	0.000	0.000	0.000	0.000
16	B	83	GLN	0	-0.002	0.016	17.635	0.031	0.031	0.000	0.000	0.000	0.000
17	B	84	ARG	1	0.913	0.948	17.298	0.232	0.232	0.000	0.000	0.000	0.000
18	B	85	LYS	1	0.815	0.894	18.426	0.261	0.261	0.000	0.000	0.000	0.000
19	B	86	GLY	0	0.019	0.055	21.445	0.014	0.014	0.000	0.000	0.000	0.000
20	B	87	THR	0	-0.068	-0.067	23.712	0.016	0.016	0.000	0.000	0.000	0.000
21	B	88	THR	0	-0.012	-0.030	19.735	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	89	SER	0	0.049	0.015	22.015	0.016	0.016	0.000	0.000	0.000	0.000
23	B	90	TYR	0	-0.035	-0.033	17.707	-0.025	-0.025	0.000	0.000	0.000	0.000
24	B	91	ASN	0	-0.034	-0.041	18.825	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	92	GLU	-1	-0.765	-0.813	19.556	-0.228	-0.228	0.000	0.000	0.000	0.000
26	B	93	VAL	0	0.011	-0.008	14.894	-0.041	-0.041	0.000	0.000	0.000	0.000
27	B	94	ALA	0	-0.026	-0.025	14.771	-0.069	-0.069	0.000	0.000	0.000	0.000
28	B	95	ASP	-1	-0.789	-0.877	14.855	-0.347	-0.347	0.000	0.000	0.000	0.000
29	B	96	GLU	-1	-0.792	-0.899	15.165	-0.400	-0.400	0.000	0.000	0.000	0.000
30	B	97	LEU	0	-0.029	-0.007	10.086	-0.084	-0.084	0.000	0.000	0.000	0.000
31	B	98	VAL	0	-0.039	-0.023	10.787	-0.163	-0.163	0.000	0.000	0.000	0.000
32	B	99	SER	0	0.011	0.007	12.204	-0.058	-0.058	0.000	0.000	0.000	0.000
33	B	100	GLU	-1	-0.833	-0.905	10.034	-0.827	-0.827	0.000	0.000	0.000	0.000
34	B	101	PHE	0	-0.045	-0.026	4.396	-0.186	-0.094	-0.001	-0.015	-0.075	0.000
35	B	102	THR	0	-0.021	-0.027	8.675	0.021	0.021	0.000	0.000	0.000	0.000
36	B	103	ASN	0	-0.074	-0.034	11.666	0.123	0.123	0.000	0.000	0.000	0.000
37	B	104	SER	0	-0.007	0.015	7.171	0.074	0.074	0.000	0.000	0.000	0.000
38	B	105	ASN	0	0.046	0.002	9.727	0.017	0.017	0.000	0.000	0.000	0.000
39	B	106	ASN	0	-0.082	-0.038	6.701	0.022	0.022	0.000	0.000	0.000	0.000
40	B	107	HIS	0	0.030	0.029	9.467	0.061	0.061	0.000	0.000	0.000	0.000
41	B	108	LEU	0	0.039	0.020	10.851	0.070	0.070	0.000	0.000	0.000	0.000
42	B	109	ALA	0	0.049	0.015	14.140	-0.014	-0.014	0.000	0.000	0.000	0.000
43	B	110	ALA	0	-0.029	-0.002	16.681	0.004	0.004	0.000	0.000	0.000	0.000
44	B	111	ASP	-1	-0.905	-0.974	13.106	-0.246	-0.246	0.000	0.000	0.000	0.000
45	B	112	SER	0	-0.004	-0.007	14.026	-0.025	-0.025	0.000	0.000	0.000	0.000
46	B	113	ALA	0	-0.022	0.001	15.086	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	114	TYR	0	0.002	0.001	14.748	0.019	0.019	0.000	0.000	0.000	0.000
48	B	115	ASP	-1	-0.733	-0.868	9.699	-0.763	-0.763	0.000	0.000	0.000	0.000
49	B	116	GLN	0	0.050	0.054	12.407	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	117	LYS	1	0.918	0.949	14.716	0.182	0.182	0.000	0.000	0.000	0.000
51	B	118	ASN	0	-0.013	-0.015	11.751	0.030	0.030	0.000	0.000	0.000	0.000
52	B	119	ILE	0	0.043	0.022	9.222	0.058	0.058	0.000	0.000	0.000	0.000
53	B	120	ARG	1	0.853	0.907	12.113	0.330	0.330	0.000	0.000	0.000	0.000
54	B	121	ARG	1	0.811	0.890	15.604	0.066	0.066	0.000	0.000	0.000	0.000
55	B	122	ARG	1	0.879	0.937	10.105	0.099	0.099	0.000	0.000	0.000	0.000
56	B	123	VAL	0	0.040	0.009	12.911	0.058	0.058	0.000	0.000	0.000	0.000
57	B	124	TYR	0	-0.042	-0.011	14.325	0.036	0.036	0.000	0.000	0.000	0.000
58	B	125	ASP	-1	-0.791	-0.867	14.728	0.045	0.045	0.000	0.000	0.000	0.000
59	B	126	ALA	0	0.002	0.013	12.555	0.027	0.027	0.000	0.000	0.000	0.000
60	B	127	LEU	0	0.003	-0.005	14.657	0.018	0.018	0.000	0.000	0.000	0.000
61	B	128	ASN	0	0.033	-0.001	17.714	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	129	VAL	0	0.034	0.030	16.207	0.008	0.008	0.000	0.000	0.000	0.000
63	B	130	LEU	0	0.017	-0.003	15.385	0.001	0.001	0.000	0.000	0.000	0.000
64	B	131	MET	0	-0.029	-0.020	18.554	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	132	ALA	0	0.002	0.010	21.976	0.001	0.001	0.000	0.000	0.000	0.000
66	B	133	MET	0	-0.037	-0.005	19.614	0.012	0.012	0.000	0.000	0.000	0.000
67	B	134	ASN	0	-0.048	-0.027	22.627	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	135	ILE	0	-0.028	0.006	18.641	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	136	ILE	0	-0.085	-0.054	18.833	-0.020	-0.020	0.000	0.000	0.000	0.000
70	B	137	SER	0	-0.033	-0.041	22.350	0.011	0.011	0.000	0.000	0.000	0.000
71	B	138	LYS	1	0.820	0.920	21.191	0.077	0.077	0.000	0.000	0.000	0.000
72	B	139	GLU	-1	-0.810	-0.887	24.888	-0.045	-0.045	0.000	0.000	0.000	0.000
73	B	140	LYS	1	0.947	0.966	28.657	0.058	0.058	0.000	0.000	0.000	0.000
74	B	141	LYS	1	0.902	0.924	26.090	0.083	0.083	0.000	0.000	0.000	0.000
75	B	142	GLU	-1	-0.818	-0.864	26.012	-0.091	-0.091	0.000	0.000	0.000	0.000
76	B	143	ILE	0	-0.039	-0.019	20.358	0.011	0.011	0.000	0.000	0.000	0.000
77	B	144	LYS	1	0.907	0.944	23.808	0.061	0.061	0.000	0.000	0.000	0.000
78	B	145	TRP	0	0.066	0.031	17.913	0.000	0.000	0.000	0.000	0.000	0.000
79	B	146	ILE	0	0.038	0.021	22.558	0.006	0.006	0.000	0.000	0.000	0.000
80	B	147	GLY	0	-0.035	-0.020	22.315	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	148	LEU	0	-0.021	-0.015	17.212	0.007	0.007	0.000	0.000	0.000	0.000
82	B	149	PRO	0	0.050	0.048	21.086	0.008	0.008	0.000	0.000	0.000	0.000

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