FMO DATABASE

FMODB ID: YQKV2

Calculation Name: 1CF7-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CF7

Chain ID: B

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:

Apendix: None

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-553895.355865
FMO2-HF: Nuclear repulsion	520364.326457
FMO2-HF: Total energy	-33531.029409
FMO2-MP2: Total energy	-33627.642548

3D Structure Molmil

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:67:ACE )

Summations of interaction energy for fragment #1(B:67: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.
-0.315	1.07	0.446	-0.875	-0.954	-0.002

Interaction energy analysis for fragmet #1(B:67:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.010

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	69	LYS	1	0.944	0.983	3.847	1.969	2.717	-0.005	-0.361	-0.382	0.000
4	B	70	GLY	0	0.033	0.018	4.857	0.297	0.341	0.000	-0.004	-0.039	0.000
5	B	71	LEU	0	0.046	0.004	6.969	0.172	0.172	0.000	0.000	0.000	0.000
6	B	72	ARG	1	0.979	1.000	5.134	-0.903	-0.903	0.000	0.000	0.000	0.000
7	B	73	HIS	0	0.025	0.021	2.713	-0.661	-0.085	0.451	-0.505	-0.522	-0.002
8	B	74	PHE	0	0.029	-0.001	4.931	-0.270	-0.253	0.000	-0.005	-0.011	0.000
9	B	75	SER	0	0.010	-0.012	8.521	-0.098	-0.098	0.000	0.000	0.000	0.000
10	B	76	MET	0	-0.014	0.005	5.698	0.131	0.131	0.000	0.000	0.000	0.000
11	B	77	LYS	1	0.964	0.994	6.711	-0.314	-0.314	0.000	0.000	0.000	0.000
12	B	78	VAL	0	-0.008	-0.011	9.701	-0.075	-0.075	0.000	0.000	0.000	0.000
13	B	79	CYS	0	-0.026	-0.017	12.454	-0.059	-0.059	0.000	0.000	0.000	0.000
14	B	80	GLU	-1	-0.905	-0.935	9.686	0.438	0.438	0.000	0.000	0.000	0.000
15	B	81	LYS	1	0.806	0.902	13.592	-0.094	-0.094	0.000	0.000	0.000	0.000
16	B	82	VAL	0	0.024	0.006	15.520	-0.025	-0.025	0.000	0.000	0.000	0.000
17	B	83	GLN	0	0.016	0.024	17.084	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	84	ARG	1	0.904	0.949	16.983	-0.151	-0.151	0.000	0.000	0.000	0.000
19	B	85	LYS	1	0.911	0.958	19.087	-0.067	-0.067	0.000	0.000	0.000	0.000
20	B	86	GLY	0	0.011	0.054	21.437	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	87	THR	0	-0.049	-0.054	23.544	0.004	0.004	0.000	0.000	0.000	0.000
22	B	88	THR	0	-0.007	-0.016	20.186	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	89	SER	0	0.039	0.008	22.798	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	90	TYR	0	-0.058	-0.040	19.545	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	91	ASN	0	0.010	-0.021	20.074	0.005	0.005	0.000	0.000	0.000	0.000
26	B	92	GLU	-1	-0.800	-0.851	20.677	0.031	0.031	0.000	0.000	0.000	0.000
27	B	93	VAL	0	0.005	-0.013	15.850	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	94	ALA	0	-0.027	-0.029	16.206	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	95	ASP	-1	-0.859	-0.927	16.436	-0.049	-0.049	0.000	0.000	0.000	0.000
30	B	96	GLU	-1	-0.838	-0.936	16.202	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	97	LEU	0	-0.032	-0.008	11.102	-0.010	-0.010	0.000	0.000	0.000	0.000
32	B	98	VAL	0	-0.041	-0.027	12.628	-0.062	-0.062	0.000	0.000	0.000	0.000
33	B	99	SER	0	0.003	0.000	14.851	-0.051	-0.051	0.000	0.000	0.000	0.000
34	B	100	GLU	-1	-0.872	-0.939	11.561	-0.039	-0.039	0.000	0.000	0.000	0.000
35	B	101	PHE	0	-0.052	-0.033	8.470	-0.092	-0.092	0.000	0.000	0.000	0.000
36	B	102	THR	0	-0.004	-0.021	11.494	-0.047	-0.047	0.000	0.000	0.000	0.000
37	B	103	ASN	0	-0.094	-0.031	14.574	0.014	0.014	0.000	0.000	0.000	0.000
38	B	104	SER	0	-0.002	0.020	10.878	0.006	0.006	0.000	0.000	0.000	0.000
39	B	105	ASN	0	0.048	-0.005	12.821	-0.038	-0.038	0.000	0.000	0.000	0.000
40	B	106	ASN	0	-0.104	-0.044	9.738	0.019	0.019	0.000	0.000	0.000	0.000
41	B	107	HIS	0	0.000	0.021	13.387	-0.070	-0.070	0.000	0.000	0.000	0.000
42	B	108	LEU	0	0.052	0.021	14.953	0.056	0.056	0.000	0.000	0.000	0.000
43	B	109	ALA	0	0.017	-0.003	18.376	0.007	0.007	0.000	0.000	0.000	0.000
44	B	110	ALA	0	-0.036	-0.005	20.794	0.016	0.016	0.000	0.000	0.000	0.000
45	B	111	ASP	-1	-0.881	-0.958	17.234	-0.260	-0.260	0.000	0.000	0.000	0.000
46	B	112	SER	0	0.037	0.019	17.809	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	113	ALA	0	-0.016	0.000	18.744	0.013	0.013	0.000	0.000	0.000	0.000
48	B	114	TYR	0	-0.010	-0.005	18.307	0.027	0.027	0.000	0.000	0.000	0.000
49	B	115	ASP	-1	-0.794	-0.904	14.649	-0.356	-0.356	0.000	0.000	0.000	0.000
50	B	116	GLN	0	0.024	0.025	15.469	0.035	0.035	0.000	0.000	0.000	0.000
51	B	117	LYS	1	0.892	0.938	17.622	0.104	0.104	0.000	0.000	0.000	0.000
52	B	118	ASN	0	-0.032	-0.026	13.709	0.015	0.015	0.000	0.000	0.000	0.000
53	B	119	ILE	0	0.040	0.025	11.966	0.037	0.037	0.000	0.000	0.000	0.000
54	B	120	ARG	1	0.912	0.958	14.216	0.092	0.092	0.000	0.000	0.000	0.000
55	B	121	ARG	1	0.828	0.913	17.299	-0.022	-0.022	0.000	0.000	0.000	0.000
56	B	122	ARG	1	0.895	0.959	11.853	0.015	0.015	0.000	0.000	0.000	0.000
57	B	123	VAL	0	0.056	0.020	14.130	0.042	0.042	0.000	0.000	0.000	0.000
58	B	124	TYR	0	-0.029	-0.008	15.507	0.022	0.022	0.000	0.000	0.000	0.000
59	B	125	ASP	-1	-0.820	-0.913	15.153	0.096	0.096	0.000	0.000	0.000	0.000
60	B	126	ALA	0	-0.012	0.004	12.964	0.020	0.020	0.000	0.000	0.000	0.000
61	B	127	LEU	0	0.002	-0.005	14.906	0.004	0.004	0.000	0.000	0.000	0.000
62	B	128	ASN	0	0.032	0.004	18.149	0.000	0.000	0.000	0.000	0.000	0.000
63	B	129	VAL	0	0.022	0.023	15.804	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	130	LEU	0	0.003	-0.017	15.112	0.005	0.005	0.000	0.000	0.000	0.000
65	B	131	MET	0	-0.043	-0.020	18.260	-0.015	-0.015	0.000	0.000	0.000	0.000
66	B	132	ALA	0	0.005	0.010	21.822	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	133	MET	0	-0.040	-0.006	18.641	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	134	ASN	0	-0.022	-0.015	21.875	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	135	ILE	0	-0.027	0.005	18.030	0.006	0.006	0.000	0.000	0.000	0.000
70	B	136	ILE	0	-0.071	-0.050	19.107	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	137	SER	0	0.022	0.014	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	138	LYS	1	0.847	0.926	23.405	-0.069	-0.069	0.000	0.000	0.000	0.000
73	B	139	GLU	-1	-0.852	-0.928	25.354	0.066	0.066	0.000	0.000	0.000	0.000
74	B	140	LYS	1	0.948	0.968	29.176	-0.036	-0.036	0.000	0.000	0.000	0.000
75	B	141	LYS	1	0.860	0.898	27.094	-0.034	-0.034	0.000	0.000	0.000	0.000
76	B	142	GLU	-1	-0.847	-0.888	26.849	0.055	0.055	0.000	0.000	0.000	0.000
77	B	143	ILE	0	-0.048	-0.021	20.761	0.005	0.005	0.000	0.000	0.000	0.000
78	B	144	LYS	1	0.960	0.971	24.211	-0.073	-0.073	0.000	0.000	0.000	0.000
79	B	145	TRP	0	0.061	0.028	17.467	0.012	0.012	0.000	0.000	0.000	0.000
80	B	146	ILE	0	0.016	0.024	22.076	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	147	GLY	0	-0.028	-0.021	21.430	0.000	0.000	0.000	0.000	0.000	0.000
82	B	148	LEU	0	-0.008	-0.012	16.078	0.001	0.001	0.000	0.000	0.000	0.000
83	B	149	PRO	0	-0.024	0.010	20.014	0.010	0.010	0.000	0.000	0.000	0.000
84	B	150	NME	0	0.044	0.030	22.404	-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:67:ACE )