FMO DATABASE

FMODB ID: R8YK8

Calculation Name: 4FI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FI5

Chain ID: A

ChEMBL ID:

UniProt ID: P05133

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-407268.219901
FMO2-HF: Nuclear repulsion	378312.629654
FMO2-HF: Total energy	-28955.590248
FMO2-MP2: Total energy	-29039.945054

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-0.623	0.943	-0.018	-0.752	-0.796	0.001

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.017

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	2	THR	0	0.030	-0.018	3.873	2.111	3.568	-0.017	-0.735	-0.705	0.001
4	A	3	MET	0	-0.001	0.014	7.107	0.406	0.406	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.854	-0.940	9.604	0.727	0.727	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.883	-0.915	6.820	-0.779	-0.779	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.022	0.031	7.246	-0.179	-0.179	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.007	-0.007	9.083	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.902	0.947	10.972	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.776	-0.884	9.099	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.001	0.005	12.070	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.007	0.008	14.103	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.001	0.004	14.781	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.036	-0.024	12.398	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.779	-0.890	16.856	0.241	0.241	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.003	0.004	19.896	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.038	-0.030	15.631	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.008	0.014	20.829	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.003	0.001	22.397	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.018	-0.015	23.370	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.022	-0.012	23.438	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.939	0.945	24.387	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.027	-0.005	28.043	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.927	0.951	25.917	0.070	0.070	0.000	0.000	0.000	0.000
25	A	24	VAL	0	-0.001	0.016	28.300	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.935	0.974	30.936	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.865	-0.912	33.564	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.013	-0.001	32.966	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.870	-0.945	34.399	0.010	0.010	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.886	0.927	36.830	0.008	0.008	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.017	-0.007	37.579	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.010	-0.001	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.949	-0.982	39.962	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.725	0.863	42.395	0.030	0.030	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.864	-0.944	43.103	-0.033	-0.033	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.028	0.033	42.092	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.776	-0.888	40.740	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.811	-0.892	39.529	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.050	-0.025	37.103	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.017	0.008	36.027	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.833	0.905	36.016	0.027	0.027	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.823	0.903	31.286	0.074	0.074	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.051	-0.049	31.957	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.017	-0.005	31.361	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.031	0.005	30.234	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.857	-0.910	27.755	-0.078	-0.078	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.856	0.933	26.401	0.064	0.064	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.839	-0.918	26.585	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.027	0.014	25.415	0.011	0.011	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.025	-0.012	21.816	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.018	0.008	21.712	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.013	-0.006	22.623	0.022	0.022	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.062	-0.037	18.757	0.013	0.013	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.006	-0.010	17.637	0.015	0.015	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.013	-0.004	17.816	0.007	0.007	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.046	0.029	17.885	0.042	0.042	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.838	0.926	9.874	0.128	0.128	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.022	-0.017	13.595	0.088	0.088	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.853	-0.924	14.847	0.335	0.335	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.843	-0.900	10.595	0.803	0.803	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.041	-0.014	9.002	0.178	0.178	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.842	0.892	11.088	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.878	0.954	12.850	-0.477	-0.477	0.000	0.000	0.000	0.000
64	A	63	GLN	0	-0.003	-0.019	6.403	0.641	0.641	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.023	-0.018	9.886	0.245	0.245	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.004	0.001	11.361	0.010	0.010	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.868	-0.938	11.105	0.914	0.914	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.779	0.876	4.571	-4.857	-4.748	-0.001	-0.017	-0.091	0.000
69	A	68	ILE	0	-0.052	-0.018	10.850	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.033	-0.007	14.402	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.090	-0.048	10.692	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)