FMO DATABASE

FMODB ID: YZ732

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	OptHSide
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	-228194.416013
FMO2-HF: Nuclear repulsion	206035.403461
FMO2-HF: Total energy	-22159.012552
FMO2-MP2: Total energy	-22225.117693

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.
-17.881	-8.225	7.669	-4.5	-12.827	0.029

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 : 0.032 / 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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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	0.924	0.980	2.679	-11.670	-4.295	3.045	-3.772	-6.650	0.023
4	C	367	THR	0	0.086	0.052	3.918	-2.376	-2.184	0.041	0.601	-0.834	0.002
5	C	368	LEU	0	-0.056	-0.041	2.426	-2.271	-0.596	1.465	-0.625	-2.515	0.000
6	C	369	ILE	0	-0.029	-0.008	2.199	-1.510	-1.160	3.119	-0.696	-2.773	0.004
7	C	370	GLU	-1	-0.839	-0.911	4.968	0.273	0.337	-0.001	-0.008	-0.055	0.000
8	C	371	ASN	0	-0.025	-0.007	8.193	-0.233	-0.233	0.000	0.000	0.000	0.000
9	C	372	GLY	0	0.038	0.025	7.860	-0.129	-0.129	0.000	0.000	0.000	0.000
10	C	373	GLU	-1	-0.914	-0.962	8.715	0.879	0.879	0.000	0.000	0.000	0.000
11	C	374	LYS	1	0.896	0.928	10.675	-0.394	-0.394	0.000	0.000	0.000	0.000
12	C	375	ILE	0	0.001	0.011	12.407	-0.063	-0.063	0.000	0.000	0.000	0.000
13	C	376	THR	0	-0.004	-0.003	12.725	-0.051	-0.051	0.000	0.000	0.000	0.000
14	C	377	SER	0	-0.049	-0.028	14.768	-0.042	-0.042	0.000	0.000	0.000	0.000
15	C	378	LEU	0	0.000	-0.018	16.626	-0.031	-0.031	0.000	0.000	0.000	0.000
16	C	379	HIS	0	-0.003	0.011	17.832	-0.017	-0.017	0.000	0.000	0.000	0.000
17	C	380	ARG	1	0.950	0.974	15.998	-0.319	-0.319	0.000	0.000	0.000	0.000
18	C	381	GLU	-1	-0.840	-0.899	21.356	0.137	0.137	0.000	0.000	0.000	0.000
19	C	382	VAL	0	0.053	0.031	22.772	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	383	GLU	-1	-0.802	-0.883	23.395	0.115	0.115	0.000	0.000	0.000	0.000
21	C	384	LYS	1	0.800	0.907	25.482	-0.126	-0.126	0.000	0.000	0.000	0.000
22	C	385	VAL	0	0.008	-0.012	26.983	-0.009	-0.009	0.000	0.000	0.000	0.000
23	C	386	LYS	1	0.778	0.868	26.482	-0.120	-0.120	0.000	0.000	0.000	0.000
24	C	387	LEU	0	-0.044	-0.017	29.959	-0.007	-0.007	0.000	0.000	0.000	0.000
25	C	388	ASP	-1	-0.903	-0.972	30.818	0.086	0.086	0.000	0.000	0.000	0.000
26	C	389	GLN	0	0.003	0.006	32.869	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	390	LYS	1	0.947	0.984	34.307	-0.076	-0.076	0.000	0.000	0.000	0.000
28	C	391	ARG	1	0.943	0.964	36.138	-0.069	-0.069	0.000	0.000	0.000	0.000
29	C	392	LEU	0	-0.009	-0.004	36.134	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	393	ASP	-1	-0.915	-0.965	38.642	0.043	0.043	0.000	0.000	0.000	0.000
31	C	394	GLN	0	-0.031	-0.024	39.681	0.001	0.001	0.000	0.000	0.000	0.000
32	C	395	GLU	-1	-0.978	-0.982	42.086	0.046	0.046	0.000	0.000	0.000	0.000
33	C	396	LEU	0	-0.012	-0.006	43.028	-0.003	-0.003	0.000	0.000	0.000	0.000
34	C	397	ASP	-1	-0.872	-0.934	44.796	0.037	0.037	0.000	0.000	0.000	0.000
35	C	398	PHE	0	-0.057	-0.038	46.966	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	399	ILE	0	0.006	0.007	47.252	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	400	LEU	0	0.010	-0.003	47.707	-0.002	-0.002	0.000	0.000	0.000	0.000
38	C	401	SER	0	-0.063	-0.028	51.111	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	402	GLN	0	-0.003	-0.004	52.824	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	403	GLN	0	-0.020	-0.011	53.677	0.000	0.000	0.000	0.000	0.000	0.000
41	C	404	LYS	1	0.950	0.986	52.605	-0.029	-0.029	0.000	0.000	0.000	0.000
42	C	405	GLU	-1	-0.954	-0.974	57.088	0.027	0.027	0.000	0.000	0.000	0.000
43	C	406	LEU	0	-0.042	-0.016	58.771	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	407	GLU	-1	-0.922	-0.972	58.048	0.019	0.019	0.000	0.000	0.000	0.000
45	C	408	ASP	-1	-0.892	-0.925	61.547	0.019	0.019	0.000	0.000	0.000	0.000
46	C	409	LEU	0	-0.100	-0.057	62.711	-0.001	-0.001	0.000	0.000	0.000	0.000
47	C	410	LEU	0	-0.048	-0.033	63.298	-0.001	-0.001	0.000	0.000	0.000	0.000
48	C	411	SER	0	0.029	0.014	64.478	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	412	PRO	0	-0.077	-0.034	67.008	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	413	LEU	0	-0.055	-0.024	69.205	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	414	GLU	-1	-0.889	-0.940	67.750	0.013	0.013	0.000	0.000	0.000	0.000
52	C	415	GLU	-1	-0.992	-0.992	71.434	0.010	0.010	0.000	0.000	0.000	0.000
53	C	416	SER	0	-0.024	-0.019	74.163	0.000	0.000	0.000	0.000	0.000	0.000
54	C	417	VAL	0	-0.115	-0.037	74.334	-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)