FMO DATABASE

FMODB ID: 6Y85Z

Calculation Name: 3FIF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FIF

Chain ID: A

ChEMBL ID:

UniProt ID: P65294

Base Structure: X-ray

Registration Date: 2023-09-23

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	55
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-280107.423856
FMO2-HF: Nuclear repulsion	257431.020707
FMO2-HF: Total energy	-22676.403149
FMO2-MP2: Total energy	-22740.533571

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-18.954	-14.226	14.569	-8.456	-10.842	-0.005

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.029

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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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	5	TYR	0	-0.031	-0.038	2.805	1.269	3.851	0.460	-1.163	-1.879	0.001
4	A	6	VAL	0	-0.032	-0.020	6.273	-0.459	-0.459	0.000	0.000	0.000	0.000
5	A	7	MET	0	-0.001	0.010	9.668	0.289	0.289	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.002	0.011	12.725	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.000	-0.029	15.501	0.029	0.029	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.796	0.887	18.968	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.819	-0.849	22.205	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.003	0.002	20.684	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.814	0.878	19.121	0.062	0.062	0.000	0.000	0.000	0.000
12	A	14	MET	0	-0.001	-0.007	13.834	0.042	0.042	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.014	-0.001	14.179	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.015	0.005	10.637	0.032	0.032	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.100	-0.065	8.901	0.160	0.160	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.916	-0.951	8.440	-1.795	-1.795	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.037	0.012	6.066	0.298	0.298	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.789	0.885	5.285	-2.259	-2.259	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.028	-0.015	6.690	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.886	-0.915	10.284	0.165	0.165	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.048	-0.031	13.080	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.784	-0.861	15.771	0.073	0.073	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.836	-0.921	19.076	0.167	0.167	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.963	-0.961	21.702	0.077	0.077	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.120	-0.091	22.220	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.024	0.001	23.042	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.039	-0.017	20.514	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.007	-0.013	14.594	0.035	0.035	0.000	0.000	0.000	0.000
29	A	31	SER	0	0.015	-0.008	15.254	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.055	-0.033	12.256	0.062	0.062	0.000	0.000	0.000	0.000
31	A	33	HIS	0	0.098	0.058	10.959	0.059	0.059	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.758	-0.848	12.524	-0.468	-0.468	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.005	-0.018	10.639	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.112	-0.059	14.620	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.007	0.017	15.207	0.033	0.033	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.110	-0.066	16.239	0.066	0.066	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.029	0.016	16.274	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.068	-0.027	16.640	0.034	0.034	0.000	0.000	0.000	0.000
39	A	41	GLN	0	0.000	-0.018	17.178	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.048	-0.014	17.689	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.001	-0.012	20.329	0.019	0.019	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.855	0.893	19.115	-0.167	-0.167	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.844	-0.914	20.405	0.068	0.068	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.874	-0.928	21.737	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.032	-0.010	15.468	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	48	SER	0	-0.061	-0.032	17.941	0.025	0.025	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.049	-0.041	13.564	0.016	0.016	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.039	0.023	8.863	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.042	-0.019	7.734	0.070	0.070	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.766	-0.864	2.855	2.036	3.590	0.741	-0.932	-1.364	0.005
51	A	53	ARG	1	0.831	0.904	3.740	0.793	1.361	0.004	-0.208	-0.363	0.000
52	A	54	LEU	0	0.006	-0.002	2.007	-11.307	-11.367	7.576	-3.838	-3.678	-0.034
53	A	55	GLU	-1	-0.875	-0.920	2.062	-7.124	-7.292	5.767	-2.303	-3.297	0.022
54	A	56	HIS	0	-0.011	-0.007	3.698	-0.111	0.141	0.021	-0.012	-0.261	0.001
55	A	57	HIS	0	-0.116	-0.060	6.843	-0.578	-0.578	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)