FMO DATABASE

FMODB ID: MNLJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-287176.405947
FMO2-HF: Nuclear repulsion	262409.684314
FMO2-HF: Total energy	-24766.721633
FMO2-MP2: Total energy	-24835.116621

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.
-17.379	-12.213	0.527	-2.15	-3.543	0.013

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 : 0.058 / q_NPA : 0.023

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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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	1.019	1.003	2.878	-9.230	-4.546	0.515	-2.042	-3.157	0.013
4	B	31	GLN	0	0.054	0.032	4.033	-2.292	-2.110	0.010	-0.058	-0.134	0.000
5	B	32	LYS	1	0.971	0.968	5.984	-1.829	-1.829	0.000	0.000	0.000	0.000
6	B	33	VAL	0	0.003	0.002	3.911	-1.156	-0.856	0.002	-0.050	-0.252	0.000
7	B	34	GLN	0	0.013	0.016	5.743	-1.025	-1.025	0.000	0.000	0.000	0.000
8	B	35	MET	0	-0.017	-0.009	9.312	-0.426	-0.426	0.000	0.000	0.000	0.000
9	B	36	SER	0	0.007	0.007	8.661	-0.334	-0.334	0.000	0.000	0.000	0.000
10	B	37	ILE	0	0.052	0.038	9.340	-0.213	-0.213	0.000	0.000	0.000	0.000
11	B	38	HIS	0	0.050	0.042	11.885	-0.236	-0.236	0.000	0.000	0.000	0.000
12	B	39	GLN	0	-0.015	-0.004	14.275	-0.173	-0.173	0.000	0.000	0.000	0.000
13	B	40	PHE	0	0.015	-0.017	10.945	-0.075	-0.075	0.000	0.000	0.000	0.000
14	B	41	THR	0	0.032	0.016	15.278	-0.091	-0.091	0.000	0.000	0.000	0.000
15	B	42	ASN	0	0.022	0.011	17.572	-0.096	-0.096	0.000	0.000	0.000	0.000
16	B	43	ILE	0	-0.084	-0.039	18.271	-0.052	-0.052	0.000	0.000	0.000	0.000
17	B	44	CYS	0	-0.060	-0.033	19.319	-0.042	-0.042	0.000	0.000	0.000	0.000
18	B	45	PHE	0	0.048	0.034	21.123	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	46	LYS	1	0.885	0.934	22.900	-0.339	-0.339	0.000	0.000	0.000	0.000
20	B	47	LYS	1	0.911	0.959	23.743	-0.231	-0.231	0.000	0.000	0.000	0.000
21	B	48	CYS	0	-0.095	-0.048	22.805	-0.018	-0.018	0.000	0.000	0.000	0.000
22	B	49	VAL	0	0.019	0.035	24.821	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	50	GLU	-1	-0.928	-0.931	27.500	0.153	0.153	0.000	0.000	0.000	0.000
24	B	51	SER	0	-0.058	-0.060	30.931	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	52	VAL	0	-0.006	-0.001	29.684	0.007	0.007	0.000	0.000	0.000	0.000
26	B	53	ASN	0	-0.042	-0.019	32.377	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	54	ASP	-1	-0.833	-0.917	32.923	0.148	0.148	0.000	0.000	0.000	0.000
28	B	55	SER	0	-0.028	-0.021	29.817	0.006	0.006	0.000	0.000	0.000	0.000
29	B	56	ASN	0	-0.138	-0.068	28.495	0.025	0.025	0.000	0.000	0.000	0.000
30	B	57	LEU	0	0.013	0.026	22.912	0.003	0.003	0.000	0.000	0.000	0.000
31	B	58	SER	0	-0.019	-0.047	27.336	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	59	SER	0	0.048	-0.012	27.492	0.007	0.007	0.000	0.000	0.000	0.000
33	B	60	GLN	0	-0.009	0.003	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	61	GLU	-1	-0.793	-0.873	25.991	0.195	0.195	0.000	0.000	0.000	0.000
35	B	62	GLU	-1	-0.909	-0.942	22.267	0.224	0.224	0.000	0.000	0.000	0.000
36	B	63	GLN	0	-0.011	-0.009	22.021	0.007	0.007	0.000	0.000	0.000	0.000
37	B	65	LEU	0	0.058	0.024	19.923	0.011	0.011	0.000	0.000	0.000	0.000
38	B	66	SER	0	0.005	0.007	17.937	0.021	0.021	0.000	0.000	0.000	0.000
39	B	67	ASN	0	0.016	0.005	18.200	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	69	VAL	0	0.033	0.010	13.610	0.002	0.002	0.000	0.000	0.000	0.000
41	B	70	ASN	0	-0.068	-0.042	15.939	-0.025	-0.025	0.000	0.000	0.000	0.000
42	B	71	ARG	1	0.914	0.942	16.972	-0.115	-0.115	0.000	0.000	0.000	0.000
43	B	72	PHE	0	-0.034	-0.004	16.459	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	73	LEU	0	0.006	-0.001	11.697	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	74	ASP	-1	-0.823	-0.903	15.448	0.040	0.040	0.000	0.000	0.000	0.000
46	B	75	THR	0	-0.060	-0.043	18.331	-0.028	-0.028	0.000	0.000	0.000	0.000
47	B	76	ASN	0	-0.021	-0.009	15.465	0.013	0.013	0.000	0.000	0.000	0.000
48	B	77	ILE	0	0.037	0.026	14.081	-0.026	-0.026	0.000	0.000	0.000	0.000
49	B	78	ARG	1	0.968	0.987	17.109	-0.026	-0.026	0.000	0.000	0.000	0.000
50	B	79	ILE	0	-0.010	-0.008	20.083	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	80	VAL	0	0.010	0.008	15.696	-0.008	-0.008	0.000	0.000	0.000	0.000
52	B	81	ASN	0	-0.067	-0.048	17.817	-0.031	-0.031	0.000	0.000	0.000	0.000
53	B	82	GLY	0	-0.025	-0.018	20.579	-0.009	-0.009	0.000	0.000	0.000	0.000
54	B	83	LEU	0	-0.008	-0.009	20.953	0.001	0.001	0.000	0.000	0.000	0.000
55	B	84	GLN	0	-0.018	0.010	18.556	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	85	ASN	0	-0.029	0.002	23.391	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	86	THR	0	-0.061	-0.028	26.081	0.009	0.009	0.000	0.000	0.000	0.000

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