FMO DATABASE

FMODB ID: 2J96R

Calculation Name: 3RCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RCZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9USX3

Base Structure: X-ray

Registration Date: 2023-09-19

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	74
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-500542.544547
FMO2-HF: Nuclear repulsion	470276.064285
FMO2-HF: Total energy	-30266.480262
FMO2-MP2: Total energy	-30356.090103

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:330:HIS)

Summations of interaction energy for fragment #1(A:330:HIS)

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.
-5.72	-2.703	-0.013	-1.372	-1.634	0.003

Interaction energy analysis for fragmet #1(A:330:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.017

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	A	333	LEU	0	-0.071	-0.023	3.186	-2.972	-0.138	-0.012	-1.337	-1.486	0.003
4	A	334	ILE	0	0.066	0.059	4.241	-0.803	-0.620	-0.001	-0.035	-0.148	0.000
5	A	335	THR	0	-0.064	-0.044	7.016	0.470	0.470	0.000	0.000	0.000	0.000
6	A	336	LEU	0	0.036	0.040	9.942	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	337	LEU	0	-0.042	-0.026	13.355	0.097	0.097	0.000	0.000	0.000	0.000
8	A	338	LEU	0	-0.008	0.002	16.207	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	339	ARG	1	0.812	0.871	19.343	0.111	0.111	0.000	0.000	0.000	0.000
10	A	340	SER	0	0.003	0.002	22.807	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	341	SER	0	-0.032	-0.018	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	342	LYS	1	0.912	0.928	29.420	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	343	SER	0	0.000	0.020	26.021	0.004	0.004	0.000	0.000	0.000	0.000
14	A	344	GLU	-1	-0.911	-0.949	25.625	0.067	0.067	0.000	0.000	0.000	0.000
15	A	345	ASP	-1	-0.814	-0.872	21.346	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	346	LEU	0	-0.021	-0.007	18.254	0.026	0.026	0.000	0.000	0.000	0.000
17	A	347	ARG	1	0.873	0.927	14.778	0.085	0.085	0.000	0.000	0.000	0.000
18	A	348	LEU	0	-0.035	-0.012	13.747	0.080	0.080	0.000	0.000	0.000	0.000
19	A	349	SER	0	0.034	0.014	8.498	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	350	ILE	0	-0.044	-0.015	9.677	0.262	0.262	0.000	0.000	0.000	0.000
21	A	351	PRO	0	0.003	-0.014	7.489	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	352	VAL	0	0.058	0.031	6.239	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	353	ASP	-1	-0.848	-0.908	8.799	1.178	1.178	0.000	0.000	0.000	0.000
24	A	354	PHE	0	-0.047	-0.020	10.914	0.108	0.108	0.000	0.000	0.000	0.000
25	A	355	THR	0	0.003	-0.016	13.492	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	356	VAL	0	0.072	0.041	16.449	0.032	0.032	0.000	0.000	0.000	0.000
27	A	357	LYS	1	0.840	0.907	18.061	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	358	ASP	-1	-0.878	-0.909	16.387	0.354	0.354	0.000	0.000	0.000	0.000
29	A	359	LEU	0	0.007	0.012	14.324	0.042	0.042	0.000	0.000	0.000	0.000
30	A	360	ILE	0	0.022	0.010	16.858	0.012	0.012	0.000	0.000	0.000	0.000
31	A	361	LYS	1	0.866	0.941	20.362	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	362	ARG	1	0.948	0.980	14.643	-0.629	-0.629	0.000	0.000	0.000	0.000
33	A	363	TYR	0	0.105	0.042	18.858	0.007	0.007	0.000	0.000	0.000	0.000
34	A	364	CYS	0	-0.079	-0.040	20.070	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	365	THR	0	0.003	0.001	20.822	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	366	GLU	-1	-0.931	-0.964	18.347	0.428	0.428	0.000	0.000	0.000	0.000
37	A	367	VAL	0	0.000	0.004	21.542	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	368	LYS	1	0.759	0.888	23.581	-0.287	-0.287	0.000	0.000	0.000	0.000
39	A	369	ILE	0	0.024	0.024	25.811	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	370	SER	0	-0.008	-0.015	27.185	0.020	0.020	0.000	0.000	0.000	0.000
41	A	371	PHE	0	0.033	0.003	23.903	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	372	HIS	0	-0.035	-0.035	27.396	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	373	GLU	-1	-0.780	-0.900	27.772	0.130	0.130	0.000	0.000	0.000	0.000
44	A	374	ARG	1	0.931	0.980	28.722	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	375	ILE	0	-0.063	-0.014	24.953	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	376	ARG	1	0.934	0.973	24.918	0.016	0.016	0.000	0.000	0.000	0.000
47	A	377	LEU	0	0.022	0.014	18.761	0.010	0.010	0.000	0.000	0.000	0.000
48	A	378	GLU	-1	-0.885	-0.931	22.679	-0.143	-0.143	0.000	0.000	0.000	0.000
49	A	379	PHE	0	0.042	0.017	17.647	0.028	0.028	0.000	0.000	0.000	0.000
50	A	380	GLU	-1	-0.890	-0.935	20.763	-0.358	-0.358	0.000	0.000	0.000	0.000
51	A	381	GLY	0	-0.059	-0.026	23.598	0.004	0.004	0.000	0.000	0.000	0.000
52	A	382	GLU	-1	-0.959	-0.971	23.898	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	383	TRP	0	-0.097	-0.073	24.078	0.010	0.010	0.000	0.000	0.000	0.000
54	A	384	LEU	0	0.070	0.036	17.946	0.001	0.001	0.000	0.000	0.000	0.000
55	A	385	ASP	-1	-0.794	-0.890	21.547	0.027	0.027	0.000	0.000	0.000	0.000
56	A	386	PRO	0	-0.054	-0.044	20.849	0.008	0.008	0.000	0.000	0.000	0.000
57	A	387	ASN	0	-0.115	-0.088	20.769	0.058	0.058	0.000	0.000	0.000	0.000
58	A	388	ASP	-1	-0.845	-0.892	17.702	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	389	GLN	0	-0.071	-0.050	13.026	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	390	VAL	0	0.057	0.021	10.927	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	391	GLN	0	-0.052	-0.030	8.852	-0.204	-0.204	0.000	0.000	0.000	0.000
62	A	392	SER	0	-0.086	-0.044	11.031	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	393	THR	0	-0.071	-0.037	13.975	0.033	0.033	0.000	0.000	0.000	0.000
64	A	394	GLU	-1	-0.891	-0.949	14.076	-0.574	-0.574	0.000	0.000	0.000	0.000
65	A	395	LEU	0	-0.097	-0.034	13.218	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	396	GLU	-1	-0.926	-0.965	10.912	-1.176	-1.176	0.000	0.000	0.000	0.000
67	A	397	ASP	-1	-0.898	-0.969	7.729	-0.416	-0.416	0.000	0.000	0.000	0.000
68	A	398	GLU	-1	-0.919	-0.958	10.133	-0.141	-0.141	0.000	0.000	0.000	0.000
69	A	399	ASP	-1	-0.786	-0.871	13.093	-0.445	-0.445	0.000	0.000	0.000	0.000
70	A	400	GLN	0	-0.073	-0.040	15.346	0.080	0.080	0.000	0.000	0.000	0.000
71	A	401	VAL	0	0.012	0.007	16.527	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	402	SER	0	-0.036	-0.037	19.385	0.032	0.032	0.000	0.000	0.000	0.000
73	A	403	VAL	0	-0.037	-0.018	21.539	0.005	0.005	0.000	0.000	0.000	0.000
74	A	404	VAL	0	-0.057	-0.033	24.045	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:330:HIS)