FMO DATABASE

FMODB ID: 76K5K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-288246.905921
FMO2-HF: Nuclear repulsion	263479.97792
FMO2-HF: Total energy	-24766.928001
FMO2-MP2: Total energy	-24835.317163

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.
-19.149	-13.973	0.963	-2.32	-3.818	0.018

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 : 0.061 / 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

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	1.020	1.005	2.750	-10.944	-6.157	0.952	-2.225	-3.514	0.017
4	B	31	GLN	0	0.060	0.031	4.049	-2.500	-2.269	0.012	-0.084	-0.159	0.001
5	B	32	LYS	1	0.970	0.972	6.249	-1.900	-1.900	0.000	0.000	0.000	0.000
6	B	33	VAL	0	0.024	0.028	4.245	-0.942	-0.784	-0.001	-0.011	-0.145	0.000
7	B	34	GLN	0	0.025	0.014	6.233	-0.990	-0.990	0.000	0.000	0.000	0.000
8	B	35	MET	0	-0.020	-0.006	9.608	-0.394	-0.394	0.000	0.000	0.000	0.000
9	B	36	SER	0	-0.021	-0.018	8.831	-0.352	-0.352	0.000	0.000	0.000	0.000
10	B	37	ILE	0	0.041	0.028	9.535	-0.203	-0.203	0.000	0.000	0.000	0.000
11	B	38	HIS	0	0.034	0.030	12.036	-0.264	-0.264	0.000	0.000	0.000	0.000
12	B	39	GLN	0	-0.016	-0.004	14.414	-0.170	-0.170	0.000	0.000	0.000	0.000
13	B	40	PHE	0	0.050	0.002	11.243	-0.078	-0.078	0.000	0.000	0.000	0.000
14	B	41	THR	0	0.028	0.009	15.483	-0.084	-0.084	0.000	0.000	0.000	0.000
15	B	42	ASN	0	-0.019	-0.008	17.839	-0.096	-0.096	0.000	0.000	0.000	0.000
16	B	43	ILE	0	-0.075	-0.032	18.289	-0.050	-0.050	0.000	0.000	0.000	0.000
17	B	44	CYS	0	-0.055	-0.032	19.585	-0.044	-0.044	0.000	0.000	0.000	0.000
18	B	45	PHE	0	0.082	0.042	21.446	-0.023	-0.023	0.000	0.000	0.000	0.000
19	B	46	LYS	1	0.893	0.932	23.253	-0.349	-0.349	0.000	0.000	0.000	0.000
20	B	47	LYS	1	0.884	0.949	23.450	-0.247	-0.247	0.000	0.000	0.000	0.000
21	B	48	CYS	0	-0.071	-0.018	23.455	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	49	VAL	0	0.033	0.034	25.330	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	50	GLU	-1	-0.915	-0.922	28.068	0.168	0.168	0.000	0.000	0.000	0.000
24	B	51	SER	0	-0.060	-0.048	31.372	-0.007	-0.007	0.000	0.000	0.000	0.000
25	B	52	VAL	0	0.002	-0.010	29.984	0.011	0.011	0.000	0.000	0.000	0.000
26	B	53	ASN	0	-0.044	-0.023	32.699	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	54	ASP	-1	-0.842	-0.920	32.982	0.154	0.154	0.000	0.000	0.000	0.000
28	B	55	SER	0	-0.033	-0.017	30.172	0.006	0.006	0.000	0.000	0.000	0.000
29	B	56	ASN	0	-0.127	-0.066	28.539	0.025	0.025	0.000	0.000	0.000	0.000
30	B	57	LEU	0	0.008	0.019	22.931	0.001	0.001	0.000	0.000	0.000	0.000
31	B	58	SER	0	0.003	-0.034	27.490	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	59	SER	0	0.042	-0.010	27.597	0.008	0.008	0.000	0.000	0.000	0.000
33	B	60	GLN	0	-0.006	0.010	27.400	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	61	GLU	-1	-0.771	-0.852	26.107	0.204	0.204	0.000	0.000	0.000	0.000
35	B	62	GLU	-1	-0.925	-0.953	22.503	0.225	0.225	0.000	0.000	0.000	0.000
36	B	63	GLN	0	-0.010	-0.005	22.418	0.002	0.002	0.000	0.000	0.000	0.000
37	B	65	LEU	0	0.008	0.001	19.714	0.010	0.010	0.000	0.000	0.000	0.000
38	B	66	SER	0	0.000	-0.016	18.262	0.019	0.019	0.000	0.000	0.000	0.000
39	B	67	ASN	0	-0.015	0.001	18.525	-0.012	-0.012	0.000	0.000	0.000	0.000
40	B	69	VAL	0	0.023	0.006	13.869	0.003	0.003	0.000	0.000	0.000	0.000
41	B	70	ASN	0	-0.064	-0.036	16.125	-0.021	-0.021	0.000	0.000	0.000	0.000
42	B	71	ARG	1	0.914	0.932	17.124	-0.131	-0.131	0.000	0.000	0.000	0.000
43	B	72	PHE	0	-0.021	0.010	16.371	-0.020	-0.020	0.000	0.000	0.000	0.000
44	B	73	LEU	0	0.026	0.012	11.962	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	74	ASP	-1	-0.822	-0.901	15.688	0.056	0.056	0.000	0.000	0.000	0.000
46	B	75	THR	0	-0.054	-0.040	18.397	-0.031	-0.031	0.000	0.000	0.000	0.000
47	B	76	ASN	0	-0.047	-0.031	15.473	0.016	0.016	0.000	0.000	0.000	0.000
48	B	77	ILE	0	0.042	0.026	13.864	-0.029	-0.029	0.000	0.000	0.000	0.000
49	B	78	ARG	1	0.944	0.976	17.066	-0.035	-0.035	0.000	0.000	0.000	0.000
50	B	79	ILE	0	0.006	-0.002	20.514	-0.014	-0.014	0.000	0.000	0.000	0.000
51	B	80	VAL	0	-0.005	0.006	15.909	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	81	ASN	0	-0.023	-0.025	17.999	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	82	GLY	0	-0.006	0.009	20.945	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.015	-0.020	21.001	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	84	GLN	0	-0.019	0.006	18.321	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	85	ASN	0	-0.053	-0.034	23.094	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	86	THR	0	-0.078	-0.021	25.912	0.010	0.010	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)