FMO DATABASE

FMODB ID: V21Q1

Calculation Name: 1CF7-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CF7

Chain ID: A

ChEMBL ID:

UniProt ID: Q16254

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	69
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-395998.164989
FMO2-HF: Nuclear repulsion	370015.797144
FMO2-HF: Total energy	-25982.367845
FMO2-MP2: Total energy	-26060.819195

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:15:ACE )

Summations of interaction energy for fragment #1(A:15: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.
1.162	2.033	-0.005	-0.437	-0.43	0.001

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.013

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	17	ARG	1	0.905	0.947	3.833	0.648	1.519	-0.005	-0.437	-0.430	0.001
4	A	18	HIS	0	0.050	0.026	5.040	0.447	0.447	0.000	0.000	0.000	0.000
5	A	19	GLU	-1	-0.831	-0.921	6.157	-1.358	-1.358	0.000	0.000	0.000	0.000
6	A	20	LYS	1	0.867	0.938	8.366	0.809	0.809	0.000	0.000	0.000	0.000
7	A	21	SER	0	0.046	0.022	10.057	0.120	0.120	0.000	0.000	0.000	0.000
8	A	22	LEU	0	0.040	0.009	11.734	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	23	GLY	0	0.069	0.051	14.477	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	24	LEU	0	0.039	0.023	10.650	0.001	0.001	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.058	-0.039	14.546	0.001	0.001	0.000	0.000	0.000	0.000
12	A	26	THR	0	0.014	-0.014	17.113	0.014	0.014	0.000	0.000	0.000	0.000
13	A	27	THR	0	0.026	0.019	17.160	0.009	0.009	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.937	0.979	15.087	0.271	0.271	0.000	0.000	0.000	0.000
15	A	29	PHE	0	0.022	0.017	20.415	0.008	0.008	0.000	0.000	0.000	0.000
16	A	30	VAL	0	0.024	0.007	22.509	0.007	0.007	0.000	0.000	0.000	0.000
17	A	31	SER	0	0.017	0.013	22.577	0.005	0.005	0.000	0.000	0.000	0.000
18	A	32	LEU	0	-0.014	-0.014	24.414	0.003	0.003	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.050	-0.040	26.252	0.006	0.006	0.000	0.000	0.000	0.000
20	A	34	GLN	0	-0.070	-0.032	26.409	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	35	GLU	-1	-0.970	-0.955	28.773	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	36	ALA	0	-0.028	-0.022	30.550	0.004	0.004	0.000	0.000	0.000	0.000
23	A	37	LYS	1	1.014	1.010	32.618	0.046	0.046	0.000	0.000	0.000	0.000
24	A	38	ASP	-1	-0.910	-0.929	35.726	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	39	GLY	0	-0.029	-0.032	34.817	0.003	0.003	0.000	0.000	0.000	0.000
26	A	40	VAL	0	-0.040	-0.019	34.604	0.001	0.001	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.045	0.032	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	42	ASP	-1	-0.864	-0.935	31.807	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	43	LEU	0	-0.069	-0.070	28.525	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	44	LYS	1	0.883	0.936	28.113	0.052	0.052	0.000	0.000	0.000	0.000
31	A	45	LEU	0	0.124	0.080	27.993	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	46	ALA	0	0.026	-0.013	24.807	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	47	ALA	0	-0.044	-0.029	23.884	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.888	-0.935	23.159	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	49	THR	0	0.000	-0.015	22.715	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	50	LEU	0	-0.109	-0.033	19.921	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.084	-0.048	16.734	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	52	VAL	0	0.107	0.077	18.772	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	53	ARG	1	0.834	0.928	12.930	0.199	0.199	0.000	0.000	0.000	0.000
40	A	54	GLN	0	-0.007	-0.027	18.397	0.024	0.024	0.000	0.000	0.000	0.000
41	A	55	LYS	1	0.974	0.992	21.328	0.069	0.069	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.899	0.951	21.857	0.034	0.034	0.000	0.000	0.000	0.000
43	A	57	ARG	1	0.902	0.930	17.097	0.075	0.075	0.000	0.000	0.000	0.000
44	A	58	ILE	0	0.034	0.029	20.877	0.006	0.006	0.000	0.000	0.000	0.000
45	A	59	TYR	0	0.009	-0.006	23.452	0.003	0.003	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.817	-0.878	20.157	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.022	-0.005	20.026	0.006	0.006	0.000	0.000	0.000	0.000
48	A	62	THR	0	0.028	0.001	23.168	0.005	0.005	0.000	0.000	0.000	0.000
49	A	63	ASN	0	-0.046	-0.018	26.276	0.005	0.005	0.000	0.000	0.000	0.000
50	A	64	VAL	0	0.011	0.017	22.959	0.005	0.005	0.000	0.000	0.000	0.000
51	A	65	LEU	0	0.006	-0.006	25.340	0.002	0.002	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.916	-0.977	27.867	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	67	GLY	0	-0.031	-0.005	29.850	0.002	0.002	0.000	0.000	0.000	0.000
54	A	68	ILE	0	-0.049	-0.015	28.065	0.003	0.003	0.000	0.000	0.000	0.000
55	A	69	GLY	0	0.045	0.037	31.125	0.001	0.001	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.088	-0.057	28.444	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.017	0.000	29.195	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	72	GLU	-1	-0.880	-0.923	32.704	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	73	LYS	1	0.934	0.966	33.082	0.016	0.016	0.000	0.000	0.000	0.000
60	A	74	LYS	1	1.013	1.036	35.608	0.033	0.033	0.000	0.000	0.000	0.000
61	A	75	SER	0	-0.065	-0.060	37.070	0.001	0.001	0.000	0.000	0.000	0.000
62	A	76	LYS	1	1.000	1.016	36.237	0.030	0.030	0.000	0.000	0.000	0.000
63	A	77	ASN	0	-0.073	-0.051	32.701	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	78	SER	0	0.029	0.015	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	79	ILE	0	-0.031	-0.015	30.068	0.004	0.004	0.000	0.000	0.000	0.000
66	A	80	GLN	0	0.060	0.021	33.770	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	81	TRP	0	-0.008	-0.012	28.914	0.002	0.002	0.000	0.000	0.000	0.000
68	A	82	LYS	1	0.915	0.957	33.295	0.013	0.013	0.000	0.000	0.000	0.000
69	A	83	NME	0	0.040	0.023	35.100	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE )