FMO DATABASE

FMODB ID: R9QQ8

Calculation Name: 5I41-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I41

Chain ID: B

ChEMBL ID:

UniProt ID: P45870

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	-382168.288582
FMO2-HF: Nuclear repulsion	355961.348391
FMO2-HF: Total energy	-26206.94019
FMO2-MP2: Total energy	-26283.432729

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(B:-1:SER)

Summations of interaction energy for fragment #1(B:-1: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.
1.929	5.08	-0.016	-1.668	-1.468	0.002

Interaction energy analysis for fragmet #1(B:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.021

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	B	1	MET	0	-0.025	0.001	3.804	-1.340	0.825	-0.028	-1.293	-0.844	0.004
4	B	2	ASN	0	0.077	0.047	6.536	0.371	0.371	0.000	0.000	0.000	0.000
5	B	3	THR	0	0.041	0.002	8.417	0.105	0.105	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.007	-0.010	11.878	0.121	0.121	0.000	0.000	0.000	0.000
7	B	5	MET	0	0.034	0.024	8.361	0.152	0.152	0.000	0.000	0.000	0.000
8	B	6	VAL	0	0.025	0.020	10.782	0.099	0.099	0.000	0.000	0.000	0.000
9	B	7	ALA	0	-0.014	-0.023	12.971	0.102	0.102	0.000	0.000	0.000	0.000
10	B	8	SER	0	-0.002	0.001	14.337	0.092	0.092	0.000	0.000	0.000	0.000
11	B	9	GLU	-1	-0.942	-0.962	13.424	-0.700	-0.700	0.000	0.000	0.000	0.000
12	B	10	LEU	0	-0.085	-0.033	16.173	0.075	0.075	0.000	0.000	0.000	0.000
13	B	11	GLY	0	0.017	0.025	18.783	0.065	0.065	0.000	0.000	0.000	0.000
14	B	12	VAL	0	-0.042	-0.010	19.339	0.050	0.050	0.000	0.000	0.000	0.000
15	B	13	SER	0	0.030	0.009	19.619	-0.031	-0.031	0.000	0.000	0.000	0.000
16	B	14	ALA	0	0.104	0.028	16.537	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	15	LYS	1	0.957	0.969	17.874	0.244	0.244	0.000	0.000	0.000	0.000
18	B	16	THR	0	-0.041	-0.014	20.650	0.036	0.036	0.000	0.000	0.000	0.000
19	B	17	VAL	0	0.051	0.033	14.961	0.021	0.021	0.000	0.000	0.000	0.000
20	B	18	GLN	0	-0.008	-0.021	14.490	0.069	0.069	0.000	0.000	0.000	0.000
21	B	19	ARG	1	0.907	0.964	18.588	0.268	0.268	0.000	0.000	0.000	0.000
22	B	20	TRP	0	0.050	0.012	20.213	0.014	0.014	0.000	0.000	0.000	0.000
23	B	21	VAL	0	0.032	0.021	15.550	0.019	0.019	0.000	0.000	0.000	0.000
24	B	22	LYS	1	0.927	0.968	18.650	0.280	0.280	0.000	0.000	0.000	0.000
25	B	23	GLN	0	-0.007	-0.010	21.002	0.005	0.005	0.000	0.000	0.000	0.000
26	B	24	LEU	0	-0.002	0.005	21.675	0.017	0.017	0.000	0.000	0.000	0.000
27	B	25	ASN	0	-0.050	-0.013	21.307	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	26	LEU	0	-0.017	-0.009	17.125	0.005	0.005	0.000	0.000	0.000	0.000
29	B	27	PRO	0	0.002	0.012	14.160	0.002	0.002	0.000	0.000	0.000	0.000
30	B	28	ALA	0	0.028	0.002	11.888	-0.090	-0.090	0.000	0.000	0.000	0.000
31	B	29	GLU	-1	-0.893	-0.933	7.923	-0.420	-0.420	0.000	0.000	0.000	0.000
32	B	30	ARG	1	0.833	0.888	8.453	0.110	0.110	0.000	0.000	0.000	0.000
33	B	31	ASN	0	0.043	0.020	4.311	0.477	0.605	-0.001	-0.010	-0.118	0.000
34	B	32	GLU	-1	-0.851	-0.943	3.622	1.746	2.601	0.014	-0.363	-0.506	-0.002
35	B	33	LEU	0	-0.064	-0.014	6.514	0.108	0.108	0.000	0.000	0.000	0.000
36	B	34	GLY	0	0.013	0.017	8.713	0.027	0.027	0.000	0.000	0.000	0.000
37	B	35	HIS	0	-0.061	-0.029	9.201	-0.082	-0.082	0.000	0.000	0.000	0.000
38	B	36	TYR	0	-0.027	-0.018	8.785	-0.050	-0.050	0.000	0.000	0.000	0.000
39	B	37	SER	0	-0.036	-0.028	5.174	-0.651	-0.648	-0.001	-0.002	0.000	0.000
40	B	38	PHE	0	0.009	0.010	7.514	0.345	0.345	0.000	0.000	0.000	0.000
41	B	39	THR	0	0.056	0.014	6.210	-0.687	-0.687	0.000	0.000	0.000	0.000
42	B	40	ALA	0	0.031	-0.008	8.068	0.201	0.201	0.000	0.000	0.000	0.000
43	B	41	GLU	-1	-0.951	-0.969	10.444	-0.279	-0.279	0.000	0.000	0.000	0.000
44	B	42	ASP	-1	-0.723	-0.856	10.684	-0.789	-0.789	0.000	0.000	0.000	0.000
45	B	43	VAL	0	-0.030	-0.017	11.614	0.116	0.116	0.000	0.000	0.000	0.000
46	B	44	LYS	1	0.944	0.971	14.182	0.479	0.479	0.000	0.000	0.000	0.000
47	B	45	VAL	0	0.021	0.011	16.102	0.070	0.070	0.000	0.000	0.000	0.000
48	B	46	LEU	0	0.031	0.002	14.967	0.056	0.056	0.000	0.000	0.000	0.000
49	B	47	LYS	1	0.926	0.967	16.915	0.625	0.625	0.000	0.000	0.000	0.000
50	B	48	SER	0	-0.054	-0.010	20.244	0.050	0.050	0.000	0.000	0.000	0.000
51	B	49	VAL	0	0.052	0.032	21.447	0.028	0.028	0.000	0.000	0.000	0.000
52	B	50	LYS	1	0.891	0.942	22.325	0.378	0.378	0.000	0.000	0.000	0.000
53	B	51	LYS	1	0.925	0.963	24.210	0.282	0.282	0.000	0.000	0.000	0.000
54	B	52	GLN	0	0.031	0.004	24.895	0.033	0.033	0.000	0.000	0.000	0.000
55	B	53	ILE	0	0.021	0.016	25.923	0.014	0.014	0.000	0.000	0.000	0.000
56	B	54	SER	0	-0.108	-0.062	27.515	0.012	0.012	0.000	0.000	0.000	0.000
57	B	55	GLU	-1	-0.967	-0.979	30.090	-0.166	-0.166	0.000	0.000	0.000	0.000
58	B	56	GLY	0	-0.028	0.001	32.337	0.012	0.012	0.000	0.000	0.000	0.000
59	B	57	THR	0	-0.064	-0.018	30.420	0.011	0.011	0.000	0.000	0.000	0.000
60	B	58	ALA	0	0.010	0.004	31.188	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	59	ILE	0	-0.008	-0.020	25.415	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	60	GLN	0	-0.005	-0.019	28.513	-0.014	-0.014	0.000	0.000	0.000	0.000
63	B	61	ASP	-1	-0.908	-0.946	30.882	-0.115	-0.115	0.000	0.000	0.000	0.000
64	B	62	ILE	0	-0.070	-0.025	25.014	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	63	HIS	0	-0.020	0.005	26.090	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	64	LEU	0	-0.015	-0.021	21.199	-0.029	-0.029	0.000	0.000	0.000	0.000
67	B	65	PRO	0	0.006	0.011	19.798	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:SER)