FMO DATABASE

FMODB ID: 52GMZ

Calculation Name: 3T97-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T97

Chain ID: C

ChEMBL ID:

UniProt ID: P70582

Base Structure: X-ray

Registration Date: 2023-06-26

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-228520.903457
FMO2-HF: Nuclear repulsion	206362.454394
FMO2-HF: Total energy	-22158.449063
FMO2-MP2: Total energy	-22224.629127

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:364:TRP)

Summations of interaction energy for fragment #1(C:364:TRP)

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.
-17.047	-8.784	9.741	-4.47	-13.534	0.03

Interaction energy analysis for fragmet #1(C:364:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.011

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	366	ARG	1	0.915	0.983	2.643	-11.388	-4.365	3.823	-4.139	-6.707	0.020
4	C	367	THR	0	0.102	0.046	3.791	-1.975	-2.429	0.035	1.338	-0.919	0.002
5	C	368	LEU	0	-0.043	-0.034	2.180	-1.997	-0.865	2.550	-0.800	-2.883	0.000
6	C	369	ILE	0	-0.039	-0.010	2.224	-1.843	-1.345	3.334	-0.859	-2.972	0.008
7	C	370	GLU	-1	-0.871	-0.924	4.893	0.429	0.493	-0.001	-0.010	-0.053	0.000
8	C	371	ASN	0	-0.029	-0.008	8.062	-0.181	-0.181	0.000	0.000	0.000	0.000
9	C	372	GLY	0	0.023	0.012	7.851	-0.111	-0.111	0.000	0.000	0.000	0.000
10	C	373	GLU	-1	-0.931	-0.968	8.345	0.724	0.724	0.000	0.000	0.000	0.000
11	C	374	LYS	1	0.954	0.962	10.691	-0.344	-0.344	0.000	0.000	0.000	0.000
12	C	375	ILE	0	-0.015	0.007	12.007	-0.058	-0.058	0.000	0.000	0.000	0.000
13	C	376	THR	0	0.026	0.008	12.846	-0.044	-0.044	0.000	0.000	0.000	0.000
14	C	377	SER	0	-0.067	-0.033	14.701	-0.036	-0.036	0.000	0.000	0.000	0.000
15	C	378	LEU	0	-0.004	-0.025	16.836	-0.029	-0.029	0.000	0.000	0.000	0.000
16	C	379	HIS	0	0.003	0.011	17.855	-0.018	-0.018	0.000	0.000	0.000	0.000
17	C	380	ARG	1	0.966	0.983	17.222	-0.277	-0.277	0.000	0.000	0.000	0.000
18	C	381	GLU	-1	-0.870	-0.928	21.391	0.144	0.144	0.000	0.000	0.000	0.000
19	C	382	VAL	0	0.056	0.033	22.731	-0.016	-0.016	0.000	0.000	0.000	0.000
20	C	383	GLU	-1	-0.872	-0.943	23.261	0.114	0.114	0.000	0.000	0.000	0.000
21	C	384	LYS	1	0.800	0.921	25.553	-0.128	-0.128	0.000	0.000	0.000	0.000
22	C	385	VAL	0	0.007	-0.010	27.022	-0.008	-0.008	0.000	0.000	0.000	0.000
23	C	386	LYS	1	0.854	0.926	27.053	-0.110	-0.110	0.000	0.000	0.000	0.000
24	C	387	LEU	0	-0.043	-0.015	30.044	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	388	ASP	-1	-0.909	-0.975	30.863	0.084	0.084	0.000	0.000	0.000	0.000
26	C	389	GLN	0	0.008	0.009	32.913	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	390	LYS	1	0.933	0.979	34.381	-0.074	-0.074	0.000	0.000	0.000	0.000
28	C	391	ARG	1	0.971	0.977	36.211	-0.067	-0.067	0.000	0.000	0.000	0.000
29	C	392	LEU	0	-0.034	-0.014	36.365	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	393	ASP	-1	-0.938	-0.978	38.750	0.044	0.044	0.000	0.000	0.000	0.000
31	C	394	GLN	0	0.004	-0.003	39.375	0.001	0.001	0.000	0.000	0.000	0.000
32	C	395	GLU	-1	-0.988	-0.988	42.121	0.046	0.046	0.000	0.000	0.000	0.000
33	C	396	LEU	0	-0.015	-0.005	43.249	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	397	ASP	-1	-0.858	-0.935	44.413	0.039	0.039	0.000	0.000	0.000	0.000
35	C	398	PHE	0	-0.041	-0.026	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	399	ILE	0	0.009	0.007	47.820	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	400	LEU	0	-0.009	-0.013	47.667	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	401	SER	0	-0.093	-0.041	51.166	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	402	GLN	0	0.025	0.007	52.896	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	403	GLN	0	-0.037	-0.021	53.340	0.000	0.000	0.000	0.000	0.000	0.000
41	C	404	LYS	1	0.955	0.992	52.781	-0.029	-0.029	0.000	0.000	0.000	0.000
42	C	405	GLU	-1	-0.943	-0.968	57.144	0.026	0.026	0.000	0.000	0.000	0.000
43	C	406	LEU	0	-0.035	-0.012	58.820	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	407	GLU	-1	-0.927	-0.976	58.468	0.020	0.020	0.000	0.000	0.000	0.000
45	C	408	ASP	-1	-0.910	-0.932	61.292	0.020	0.020	0.000	0.000	0.000	0.000
46	C	409	LEU	0	-0.085	-0.050	62.754	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	410	LEU	0	-0.039	-0.034	63.379	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	411	SER	0	0.022	0.011	64.493	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	412	PRO	0	-0.077	-0.034	66.994	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	413	LEU	0	-0.058	-0.023	69.084	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	414	GLU	-1	-0.882	-0.942	68.083	0.015	0.015	0.000	0.000	0.000	0.000
52	C	415	GLU	-1	-0.991	-0.982	71.456	0.012	0.012	0.000	0.000	0.000	0.000
53	C	416	SER	0	-0.050	-0.029	74.185	0.000	0.000	0.000	0.000	0.000	0.000
54	C	417	VAL	0	-0.097	-0.032	74.155	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:364:TRP)