FMO DATABASE

FMODB ID: V5ZM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-228452.758639
FMO2-HF: Nuclear repulsion	206293.295737
FMO2-HF: Total energy	-22159.462902
FMO2-MP2: Total energy	-22225.556602

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.
-14.399	-6.385	6.305	-3.575	-10.747	0.025

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 : 0.005 / q_NPA : -0.027

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	C	366	ARG	1	0.891	0.952	2.882	-8.774	-3.163	1.794	-2.687	-4.719	0.019
4	C	367	THR	0	0.040	0.002	4.051	-1.813	-1.532	0.009	0.441	-0.732	0.002
5	C	368	LEU	0	-0.055	-0.027	2.419	-2.114	-0.445	1.675	-0.655	-2.689	0.001
6	C	369	ILE	0	-0.017	-0.006	2.294	-1.547	-1.164	2.828	-0.666	-2.546	0.003
7	C	370	GLU	-1	-0.851	-0.901	4.930	-0.115	-0.045	-0.001	-0.008	-0.061	0.000
8	C	371	ASN	0	0.013	0.001	7.992	-0.210	-0.210	0.000	0.000	0.000	0.000
9	C	372	GLY	0	0.050	0.039	7.953	-0.112	-0.112	0.000	0.000	0.000	0.000
10	C	373	GLU	-1	-0.849	-0.921	8.356	0.951	0.951	0.000	0.000	0.000	0.000
11	C	374	LYS	1	0.901	0.950	10.910	-0.214	-0.214	0.000	0.000	0.000	0.000
12	C	375	ILE	0	0.018	0.014	12.552	-0.054	-0.054	0.000	0.000	0.000	0.000
13	C	376	THR	0	-0.030	-0.027	12.716	-0.048	-0.048	0.000	0.000	0.000	0.000
14	C	377	SER	0	-0.049	-0.038	14.830	-0.034	-0.034	0.000	0.000	0.000	0.000
15	C	378	LEU	0	0.016	-0.002	16.524	-0.031	-0.031	0.000	0.000	0.000	0.000
16	C	379	HIS	0	0.007	0.015	18.098	-0.013	-0.013	0.000	0.000	0.000	0.000
17	C	380	ARG	1	0.904	0.953	15.516	-0.323	-0.323	0.000	0.000	0.000	0.000
18	C	381	GLU	-1	-0.859	-0.909	21.383	0.106	0.106	0.000	0.000	0.000	0.000
19	C	382	VAL	0	0.024	0.008	22.711	-0.016	-0.016	0.000	0.000	0.000	0.000
20	C	383	GLU	-1	-0.826	-0.903	23.809	0.116	0.116	0.000	0.000	0.000	0.000
21	C	384	LYS	1	0.834	0.923	25.711	-0.102	-0.102	0.000	0.000	0.000	0.000
22	C	385	VAL	0	0.029	0.008	27.218	-0.008	-0.008	0.000	0.000	0.000	0.000
23	C	386	LYS	1	0.803	0.885	26.758	-0.117	-0.117	0.000	0.000	0.000	0.000
24	C	387	LEU	0	-0.030	-0.005	30.160	-0.006	-0.006	0.000	0.000	0.000	0.000
25	C	388	ASP	-1	-0.879	-0.951	31.266	0.072	0.072	0.000	0.000	0.000	0.000
26	C	389	GLN	0	-0.045	-0.031	33.041	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	390	LYS	1	0.892	0.942	34.372	-0.069	-0.069	0.000	0.000	0.000	0.000
28	C	391	ARG	1	0.816	0.899	36.164	-0.055	-0.055	0.000	0.000	0.000	0.000
29	C	392	LEU	0	0.003	-0.009	36.296	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	393	ASP	-1	-0.846	-0.915	38.989	0.039	0.039	0.000	0.000	0.000	0.000
31	C	394	GLN	0	-0.011	-0.002	40.281	0.001	0.001	0.000	0.000	0.000	0.000
32	C	395	GLU	-1	-0.853	-0.914	41.748	0.043	0.043	0.000	0.000	0.000	0.000
33	C	396	LEU	0	-0.021	-0.009	43.461	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	397	ASP	-1	-0.901	-0.958	45.012	0.031	0.031	0.000	0.000	0.000	0.000
35	C	398	PHE	0	-0.036	-0.013	46.833	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	399	ILE	0	0.004	0.005	47.279	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	400	LEU	0	0.014	-0.001	47.666	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	401	SER	0	-0.040	-0.037	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	402	GLN	0	0.012	0.006	52.759	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	403	GLN	0	-0.034	-0.014	54.049	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	404	LYS	1	0.945	0.984	52.596	-0.027	-0.027	0.000	0.000	0.000	0.000
42	C	405	GLU	-1	-0.943	-0.960	57.115	0.024	0.024	0.000	0.000	0.000	0.000
43	C	406	LEU	0	-0.041	-0.021	58.634	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	407	GLU	-1	-0.919	-0.967	57.809	0.014	0.014	0.000	0.000	0.000	0.000
45	C	408	ASP	-1	-0.909	-0.945	61.072	0.017	0.017	0.000	0.000	0.000	0.000
46	C	409	LEU	0	-0.100	-0.053	62.411	0.000	0.000	0.000	0.000	0.000	0.000
47	C	410	LEU	0	-0.053	-0.022	63.348	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	411	SER	0	0.035	0.003	64.518	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	412	PRO	0	-0.079	-0.040	66.899	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	413	LEU	0	-0.041	-0.012	69.382	0.000	0.000	0.000	0.000	0.000	0.000
51	C	414	GLU	-1	-0.911	-0.951	67.802	0.009	0.009	0.000	0.000	0.000	0.000
52	C	415	GLU	-1	-0.949	-0.963	71.709	0.007	0.007	0.000	0.000	0.000	0.000
53	C	416	SER	0	-0.062	-0.024	74.464	0.000	0.000	0.000	0.000	0.000	0.000
54	C	417	VAL	0	-0.134	-0.070	74.407	-0.001	-0.001	0.000	0.000	0.000	0.000

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