FMO DATABASE

FMODB ID: 98RK2

Calculation Name: 3CJH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CJH

Chain ID: B

ChEMBL ID:

UniProt ID: P53299

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	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	57
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-287043.160189
FMO2-HF: Nuclear repulsion	262276.923299
FMO2-HF: Total energy	-24766.23689
FMO2-MP2: Total energy	-24834.699392

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(B:28:ASN)

Summations of interaction energy for fragment #1(B:28:ASN)

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.
-17.535	-12.429	0.747	-2.164	-3.69	0.015

Interaction energy analysis for fragmet #1(B:28:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.030

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	B	30	LYS	1	1.023	1.003	2.760	-9.076	-4.468	0.729	-2.054	-3.283	0.014
4	B	31	GLN	0	0.056	0.026	3.922	-2.540	-2.348	0.017	-0.057	-0.153	0.001
5	B	32	LYS	1	0.972	0.969	5.763	-1.911	-1.911	0.000	0.000	0.000	0.000
6	B	33	VAL	0	-0.002	0.010	3.789	-1.204	-0.898	0.001	-0.053	-0.254	0.000
7	B	34	GLN	0	0.027	0.016	5.622	-0.993	-0.993	0.000	0.000	0.000	0.000
8	B	35	MET	0	-0.032	-0.008	9.194	-0.458	-0.458	0.000	0.000	0.000	0.000
9	B	36	SER	0	0.027	0.008	8.379	-0.341	-0.341	0.000	0.000	0.000	0.000
10	B	37	ILE	0	0.051	0.041	9.253	-0.223	-0.223	0.000	0.000	0.000	0.000
11	B	38	HIS	0	0.043	0.045	11.798	-0.214	-0.214	0.000	0.000	0.000	0.000
12	B	39	GLN	0	-0.025	-0.008	14.158	-0.198	-0.198	0.000	0.000	0.000	0.000
13	B	40	PHE	0	0.009	-0.024	11.144	-0.080	-0.080	0.000	0.000	0.000	0.000
14	B	41	THR	0	0.019	0.002	15.176	-0.088	-0.088	0.000	0.000	0.000	0.000
15	B	42	ASN	0	-0.009	-0.005	17.497	-0.085	-0.085	0.000	0.000	0.000	0.000
16	B	43	ILE	0	-0.073	-0.033	17.987	-0.054	-0.054	0.000	0.000	0.000	0.000
17	B	44	CYS	0	-0.070	-0.045	19.282	-0.049	-0.049	0.000	0.000	0.000	0.000
18	B	45	PHE	0	0.044	0.035	21.058	-0.027	-0.027	0.000	0.000	0.000	0.000
19	B	46	LYS	1	0.930	0.964	22.836	-0.317	-0.317	0.000	0.000	0.000	0.000
20	B	47	LYS	1	0.901	0.951	23.664	-0.234	-0.234	0.000	0.000	0.000	0.000
21	B	48	CYS	0	-0.104	-0.041	22.816	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	49	VAL	0	0.029	0.036	24.782	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	50	GLU	-1	-0.940	-0.964	27.452	0.160	0.160	0.000	0.000	0.000	0.000
24	B	51	SER	0	-0.081	-0.047	30.879	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	52	VAL	0	0.000	0.004	29.746	0.008	0.008	0.000	0.000	0.000	0.000
26	B	53	ASN	0	-0.025	-0.009	32.326	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	54	ASP	-1	-0.876	-0.934	32.983	0.164	0.164	0.000	0.000	0.000	0.000
28	B	55	SER	0	-0.053	-0.044	29.657	0.006	0.006	0.000	0.000	0.000	0.000
29	B	56	ASN	0	-0.075	-0.032	28.471	0.031	0.031	0.000	0.000	0.000	0.000
30	B	57	LEU	0	0.023	0.030	22.712	0.002	0.002	0.000	0.000	0.000	0.000
31	B	58	SER	0	-0.014	-0.034	27.326	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	59	SER	0	0.052	-0.016	27.497	0.011	0.011	0.000	0.000	0.000	0.000
33	B	60	GLN	0	-0.012	0.008	27.117	0.001	0.001	0.000	0.000	0.000	0.000
34	B	61	GLU	-1	-0.814	-0.885	26.193	0.212	0.212	0.000	0.000	0.000	0.000
35	B	62	GLU	-1	-0.906	-0.951	22.120	0.255	0.255	0.000	0.000	0.000	0.000
36	B	63	GLN	0	-0.027	-0.007	22.031	0.019	0.019	0.000	0.000	0.000	0.000
37	B	65	LEU	0	0.059	0.019	20.003	0.011	0.011	0.000	0.000	0.000	0.000
38	B	66	SER	0	0.026	0.012	17.945	0.026	0.026	0.000	0.000	0.000	0.000
39	B	67	ASN	0	0.013	0.002	18.209	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	69	VAL	0	0.039	0.016	13.579	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	70	ASN	0	-0.058	-0.035	15.918	-0.025	-0.025	0.000	0.000	0.000	0.000
42	B	71	ARG	1	0.934	0.964	16.977	-0.126	-0.126	0.000	0.000	0.000	0.000
43	B	72	PHE	0	-0.018	-0.002	16.609	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	73	LEU	0	0.011	0.008	11.674	-0.011	-0.011	0.000	0.000	0.000	0.000
45	B	74	ASP	-1	-0.843	-0.920	15.423	0.020	0.020	0.000	0.000	0.000	0.000
46	B	75	THR	0	-0.064	-0.041	18.327	-0.031	-0.031	0.000	0.000	0.000	0.000
47	B	76	ASN	0	-0.023	-0.012	15.388	0.015	0.015	0.000	0.000	0.000	0.000
48	B	77	ILE	0	0.041	0.017	14.698	-0.029	-0.029	0.000	0.000	0.000	0.000
49	B	78	ARG	1	0.940	0.968	17.107	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	79	ILE	0	-0.006	-0.005	19.971	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	80	VAL	0	-0.004	0.012	15.864	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	81	ASN	0	-0.028	-0.024	18.816	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	82	GLY	0	-0.038	-0.024	20.579	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.017	-0.012	21.026	0.003	0.003	0.000	0.000	0.000	0.000
55	B	84	GLN	0	-0.044	-0.011	18.700	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	85	ASN	0	-0.029	-0.017	23.391	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	86	THR	0	-0.019	0.016	26.083	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(B:28:ASN)