FMO DATABASE

FMODB ID: J3479

Calculation Name: 1CF7-A-Xray372

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: 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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-392315.642862
FMO2-HF: Nuclear repulsion	366504.176431
FMO2-HF: Total energy	-25811.466431
FMO2-MP2: Total energy	-25889.378257

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:16:SER)

Summations of interaction energy for fragment #1(A:16:SER)

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.
-18.715	-11.57	2.264	-4.327	-5.082	-0.002

Interaction energy analysis for fragmet #1(A:16:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.110 / q_NPA : 0.056

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

Sort

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	18	HIS	0	0.047	0.020	3.111	-2.121	0.819	0.004	-1.329	-1.615	0.005
4	A	19	GLU	-1	-0.841	-0.926	2.178	-10.428	-6.756	2.257	-2.809	-3.120	-0.008
5	A	20	LYS	1	0.867	0.937	3.745	-5.465	-4.932	0.003	-0.189	-0.347	0.001
6	A	21	SER	0	0.049	0.023	7.068	0.407	0.407	0.000	0.000	0.000	0.000
7	A	22	LEU	0	0.034	0.007	9.613	-0.086	-0.086	0.000	0.000	0.000	0.000
8	A	23	GLY	0	0.072	0.051	12.885	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	24	LEU	0	0.039	0.024	8.021	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	25	LEU	0	-0.060	-0.040	11.953	0.034	0.034	0.000	0.000	0.000	0.000
11	A	26	THR	0	0.017	-0.013	13.901	0.019	0.019	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.026	0.020	15.037	0.004	0.004	0.000	0.000	0.000	0.000
13	A	28	LYS	1	0.934	0.978	10.393	0.371	0.371	0.000	0.000	0.000	0.000
14	A	29	PHE	0	0.025	0.019	17.019	0.026	0.026	0.000	0.000	0.000	0.000
15	A	30	VAL	0	0.021	0.006	19.583	0.015	0.015	0.000	0.000	0.000	0.000
16	A	31	SER	0	0.019	0.013	19.833	0.002	0.002	0.000	0.000	0.000	0.000
17	A	32	LEU	0	-0.015	-0.015	20.106	0.015	0.015	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.050	-0.040	22.421	0.014	0.014	0.000	0.000	0.000	0.000
19	A	34	GLN	0	-0.067	-0.031	23.883	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.971	-0.955	25.151	-0.142	-0.142	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.029	-0.023	26.728	0.009	0.009	0.000	0.000	0.000	0.000
22	A	37	LYS	1	1.016	1.011	28.679	0.091	0.091	0.000	0.000	0.000	0.000
23	A	38	ASP	-1	-0.911	-0.931	32.103	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	39	GLY	0	-0.028	-0.032	31.636	0.002	0.002	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.042	-0.021	31.325	0.008	0.008	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.045	0.033	23.978	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.863	-0.935	27.412	0.049	0.049	0.000	0.000	0.000	0.000
28	A	43	LEU	0	-0.068	-0.069	24.595	0.005	0.005	0.000	0.000	0.000	0.000
29	A	44	LYS	1	0.883	0.936	23.473	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.122	0.080	23.044	0.011	0.011	0.000	0.000	0.000	0.000
31	A	46	ALA	0	0.026	-0.012	20.492	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	47	ALA	0	-0.040	-0.029	18.956	0.005	0.005	0.000	0.000	0.000	0.000
33	A	48	ASP	-1	-0.891	-0.936	17.894	0.120	0.120	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.000	-0.016	17.111	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	50	LEU	0	-0.107	-0.032	15.380	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	51	ALA	0	-0.084	-0.048	11.170	0.060	0.060	0.000	0.000	0.000	0.000
37	A	52	VAL	0	0.109	0.077	13.195	0.093	0.093	0.000	0.000	0.000	0.000
38	A	53	ARG	1	0.836	0.929	10.017	-0.790	-0.790	0.000	0.000	0.000	0.000
39	A	54	GLN	0	-0.005	-0.026	13.170	0.024	0.024	0.000	0.000	0.000	0.000
40	A	55	LYS	1	0.973	0.993	16.456	-0.155	-0.155	0.000	0.000	0.000	0.000
41	A	56	ARG	1	0.900	0.951	18.064	-0.308	-0.308	0.000	0.000	0.000	0.000
42	A	57	ARG	1	0.910	0.933	13.852	-0.501	-0.501	0.000	0.000	0.000	0.000
43	A	58	ILE	0	0.027	0.027	17.375	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	59	TYR	0	0.006	-0.007	19.882	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	60	ASP	-1	-0.815	-0.877	17.635	0.327	0.327	0.000	0.000	0.000	0.000
46	A	61	ILE	0	-0.025	-0.006	17.050	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	62	THR	0	0.030	0.002	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	63	ASN	0	-0.046	-0.019	24.123	0.013	0.013	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.012	0.017	21.470	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	65	LEU	0	0.001	-0.008	23.148	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	66	GLU	-1	-0.910	-0.976	26.066	0.064	0.064	0.000	0.000	0.000	0.000
52	A	67	GLY	0	-0.032	-0.006	28.228	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	68	ILE	0	-0.051	-0.016	26.988	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	69	GLY	0	0.046	0.036	29.889	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.084	-0.051	26.815	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	71	ILE	0	-0.019	-0.008	26.674	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.885	-0.925	30.495	0.014	0.014	0.000	0.000	0.000	0.000
58	A	73	LYS	1	0.937	0.968	30.220	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	74	LYS	1	1.013	1.035	32.578	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	75	SER	0	-0.066	-0.059	33.427	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.999	1.015	32.321	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	77	ASN	0	-0.073	-0.051	28.457	0.008	0.008	0.000	0.000	0.000	0.000
63	A	78	SER	0	0.031	0.014	28.933	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	79	ILE	0	-0.030	-0.015	26.785	0.008	0.008	0.000	0.000	0.000	0.000
65	A	80	GLN	0	0.055	0.021	30.326	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	81	TRP	0	-0.010	-0.007	26.779	0.002	0.002	0.000	0.000	0.000	0.000
67	A	82	LYS	1	0.965	0.982	31.003	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:SER)