FMO DATABASE

FMODB ID: 22Z2R

Calculation Name: 1FI8-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FI8

Chain ID: C

ChEMBL ID:

UniProt ID: P23827

Base Structure: X-ray

Registration Date: 2023-06-21

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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-429924.193617
FMO2-HF: Nuclear repulsion	398474.445714
FMO2-HF: Total energy	-31449.747903
FMO2-MP2: Total energy	-31541.572457

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(C:6:PRO)

Summations of interaction energy for fragment #1(C:6:PRO)

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.
-2.249	2.322	0.148	-1.781	-2.94	-0.002

Interaction energy analysis for fragmet #1(C:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	C	8	GLU	-1	-0.828	-0.923	3.223	-3.571	-0.381	0.055	-1.404	-1.841	-0.001
4	C	9	LYS	1	0.847	0.944	2.908	1.403	2.551	0.094	-0.344	-0.899	-0.001
5	C	10	ILE	0	-0.042	-0.012	4.447	0.350	0.583	-0.001	-0.033	-0.200	0.000
6	C	11	ALA	0	0.040	0.007	7.155	0.433	0.433	0.000	0.000	0.000	0.000
7	C	12	PRO	0	0.015	0.032	7.944	-0.176	-0.176	0.000	0.000	0.000	0.000
8	C	13	TYR	0	-0.004	-0.004	8.328	0.272	0.272	0.000	0.000	0.000	0.000
9	C	14	PRO	0	0.043	0.027	10.208	0.016	0.016	0.000	0.000	0.000	0.000
10	C	15	GLN	0	-0.001	-0.009	8.498	-0.081	-0.081	0.000	0.000	0.000	0.000
11	C	16	ALA	0	-0.020	-0.008	12.118	-0.004	-0.004	0.000	0.000	0.000	0.000
12	C	17	GLU	-1	-0.889	-0.943	14.406	-0.020	-0.020	0.000	0.000	0.000	0.000
13	C	18	LYS	1	0.982	0.975	17.961	-0.024	-0.024	0.000	0.000	0.000	0.000
14	C	19	GLY	0	-0.016	-0.009	19.731	-0.009	-0.009	0.000	0.000	0.000	0.000
15	C	20	MET	0	-0.024	0.015	17.386	0.007	0.007	0.000	0.000	0.000	0.000
16	C	21	LYS	1	0.932	0.953	13.963	-0.224	-0.224	0.000	0.000	0.000	0.000
17	C	22	ARG	1	0.914	0.951	6.388	0.013	0.013	0.000	0.000	0.000	0.000
18	C	23	GLN	0	-0.019	-0.008	10.451	0.117	0.117	0.000	0.000	0.000	0.000
19	C	24	VAL	0	0.026	0.002	7.135	-0.098	-0.098	0.000	0.000	0.000	0.000
20	C	25	ILE	0	0.012	0.016	9.855	0.153	0.153	0.000	0.000	0.000	0.000
21	C	26	GLN	0	-0.027	-0.012	5.295	-0.566	-0.566	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.024	0.010	10.379	0.082	0.082	0.000	0.000	0.000	0.000
23	C	28	THR	0	-0.013	-0.006	12.813	-0.018	-0.018	0.000	0.000	0.000	0.000
24	C	29	PRO	0	0.002	-0.001	13.292	-0.010	-0.010	0.000	0.000	0.000	0.000
25	C	30	GLN	0	-0.058	-0.027	16.276	0.024	0.024	0.000	0.000	0.000	0.000
26	C	31	GLU	-1	-0.968	-0.967	20.082	-0.044	-0.044	0.000	0.000	0.000	0.000
27	C	32	ASP	-1	-0.825	-0.920	23.008	-0.058	-0.058	0.000	0.000	0.000	0.000
28	C	33	GLU	-1	-0.885	-0.961	17.834	-0.091	-0.091	0.000	0.000	0.000	0.000
29	C	34	SER	0	-0.089	-0.043	22.311	0.003	0.003	0.000	0.000	0.000	0.000
30	C	35	THR	0	-0.083	-0.031	25.240	0.008	0.008	0.000	0.000	0.000	0.000
31	C	36	LEU	0	-0.003	0.004	21.412	0.014	0.014	0.000	0.000	0.000	0.000
32	C	37	LYS	1	0.927	0.952	22.720	0.018	0.018	0.000	0.000	0.000	0.000
33	C	38	VAL	0	0.015	0.007	18.022	0.014	0.014	0.000	0.000	0.000	0.000
34	C	39	GLU	-1	-0.944	-0.963	21.255	0.047	0.047	0.000	0.000	0.000	0.000
35	C	40	LEU	0	-0.046	-0.024	17.824	0.020	0.020	0.000	0.000	0.000	0.000
36	C	41	LEU	0	0.018	0.011	20.807	-0.006	-0.006	0.000	0.000	0.000	0.000
37	C	42	ILE	0	-0.023	-0.010	19.957	0.022	0.022	0.000	0.000	0.000	0.000
38	C	43	GLY	0	0.018	-0.013	22.141	-0.015	-0.015	0.000	0.000	0.000	0.000
39	C	44	GLN	0	-0.046	-0.030	22.721	0.010	0.010	0.000	0.000	0.000	0.000
40	C	45	THR	0	0.010	0.004	24.408	-0.010	-0.010	0.000	0.000	0.000	0.000
41	C	46	LEU	0	-0.025	-0.010	26.323	0.002	0.002	0.000	0.000	0.000	0.000
42	C	47	GLU	-1	-0.939	-0.946	29.771	0.099	0.099	0.000	0.000	0.000	0.000
43	C	48	VAL	0	-0.046	-0.032	33.061	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	49	ASP	-1	-0.874	-0.956	35.526	0.059	0.059	0.000	0.000	0.000	0.000
45	C	50	CYS	0	-0.052	-0.011	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	51	ASN	0	0.095	0.013	36.148	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	52	LEU	0	-0.041	0.019	35.330	0.003	0.003	0.000	0.000	0.000	0.000
48	C	53	HIS	1	0.864	0.925	33.633	-0.061	-0.061	0.000	0.000	0.000	0.000
49	C	54	ARG	1	0.975	0.992	29.286	-0.049	-0.049	0.000	0.000	0.000	0.000
50	C	55	LEU	0	-0.002	0.015	25.916	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	56	GLY	0	0.049	0.029	29.949	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	57	GLY	0	0.011	0.001	27.272	0.007	0.007	0.000	0.000	0.000	0.000
53	C	58	LYS	1	0.782	0.877	26.906	0.017	0.017	0.000	0.000	0.000	0.000
54	C	59	LEU	0	0.001	-0.001	20.126	0.003	0.003	0.000	0.000	0.000	0.000
55	C	60	GLU	-1	-0.760	-0.850	22.819	-0.033	-0.033	0.000	0.000	0.000	0.000
56	C	61	ASN	0	0.019	-0.001	20.472	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	62	LYS	1	0.907	0.956	19.108	0.084	0.084	0.000	0.000	0.000	0.000
58	C	63	THR	0	0.071	0.038	18.730	-0.003	-0.003	0.000	0.000	0.000	0.000
59	C	64	LEU	0	-0.097	-0.050	12.532	0.024	0.024	0.000	0.000	0.000	0.000
60	C	65	GLU	-1	-0.862	-0.939	16.952	-0.234	-0.234	0.000	0.000	0.000	0.000
61	C	66	GLY	0	-0.027	-0.014	17.712	-0.036	-0.036	0.000	0.000	0.000	0.000
62	C	67	TRP	0	-0.051	-0.037	11.661	-0.067	-0.067	0.000	0.000	0.000	0.000
63	C	68	GLY	0	-0.013	0.011	16.857	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	69	TYR	0	-0.037	-0.016	11.443	0.021	0.021	0.000	0.000	0.000	0.000
65	C	70	ASP	-1	-0.837	-0.912	16.025	-0.169	-0.169	0.000	0.000	0.000	0.000
66	C	71	TYR	0	-0.053	-0.044	14.145	-0.017	-0.017	0.000	0.000	0.000	0.000
67	C	72	TYR	0	0.030	0.013	15.862	0.015	0.015	0.000	0.000	0.000	0.000
68	C	73	VAL	0	-0.048	-0.024	16.964	0.013	0.013	0.000	0.000	0.000	0.000
69	C	74	PHE	0	0.008	0.011	19.406	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	75	ASP	-1	-0.798	-0.894	21.657	0.014	0.014	0.000	0.000	0.000	0.000
71	C	76	LYS	1	0.748	0.835	24.283	0.007	0.007	0.000	0.000	0.000	0.000
72	C	77	VAL	0	-0.004	0.014	25.248	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	78	SER	0	-0.012	-0.008	28.329	0.000	0.000	0.000	0.000	0.000	0.000
74	C	79	SER	0	-0.011	-0.011	31.407	0.006	0.006	0.000	0.000	0.000	0.000
75	C	80	PRO	0	-0.029	-0.008	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	81	ILE	0	0.013	0.006	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	82	GLU	-1	-0.913	-0.969	36.072	0.053	0.053	0.000	0.000	0.000	0.000
78	C	83	PRO	0	-0.092	-0.021	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	84	ASP	-1	-0.923	-0.964	41.841	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:PRO)