FMO DATABASE

FMODB ID: 7678K

Calculation Name: 4J11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J11

Chain ID: A

ChEMBL ID:

UniProt ID: A0A2B6

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-496784.280588
FMO2-HF: Nuclear repulsion	462805.969493
FMO2-HF: Total energy	-33978.311095
FMO2-MP2: Total energy	-34077.82914

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-1.605	1.179	-0.01	-1.134	-1.64	-0.001

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : -0.007

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	A	1	MET	0	-0.007	0.005	3.322	-1.936	0.460	-0.012	-1.053	-1.332	-0.001
4	A	2	ALA	0	-0.015	0.003	3.675	0.446	0.790	0.003	-0.078	-0.268	0.000
5	A	3	GLU	-1	-0.904	-0.961	5.203	0.003	0.047	-0.001	-0.003	-0.040	0.000
6	A	4	ILE	0	-0.002	-0.004	8.744	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	5	LYS	1	0.902	0.960	10.769	0.161	0.161	0.000	0.000	0.000	0.000
8	A	6	ILE	0	0.017	0.010	13.412	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	7	THR	0	0.010	-0.010	15.806	0.009	0.009	0.000	0.000	0.000	0.000
10	A	8	PRO	0	0.020	-0.002	18.625	0.016	0.016	0.000	0.000	0.000	0.000
11	A	9	GLU	-1	-0.751	-0.844	18.690	-0.310	-0.310	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.803	-0.851	15.455	-0.434	-0.434	0.000	0.000	0.000	0.000
13	A	11	LEU	0	-0.032	-0.008	18.723	0.026	0.026	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.756	-0.851	22.041	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.803	0.869	16.193	0.397	0.397	0.000	0.000	0.000	0.000
16	A	14	ILE	0	-0.022	-0.013	18.455	0.021	0.021	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.019	0.007	22.429	0.022	0.022	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.031	0.031	25.262	0.017	0.017	0.000	0.000	0.000	0.000
19	A	17	ASN	0	-0.025	-0.013	20.893	0.008	0.008	0.000	0.000	0.000	0.000
20	A	18	PHE	0	-0.005	-0.006	24.358	0.016	0.016	0.000	0.000	0.000	0.000
21	A	19	LYS	1	0.834	0.923	28.088	0.105	0.105	0.000	0.000	0.000	0.000
22	A	20	ASN	0	-0.004	-0.001	27.069	0.012	0.012	0.000	0.000	0.000	0.000
23	A	21	ALA	0	0.048	0.029	28.503	0.009	0.009	0.000	0.000	0.000	0.000
24	A	22	ALA	0	0.007	0.005	30.471	0.010	0.010	0.000	0.000	0.000	0.000
25	A	23	GLY	0	0.023	0.014	33.454	0.007	0.007	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.965	-0.996	29.696	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.003	-0.004	34.157	0.007	0.007	0.000	0.000	0.000	0.000
28	A	26	GLN	0	-0.001	-0.016	35.776	0.006	0.006	0.000	0.000	0.000	0.000
29	A	27	SER	0	-0.001	0.001	36.879	0.005	0.005	0.000	0.000	0.000	0.000
30	A	28	GLN	0	-0.061	-0.034	35.180	0.006	0.006	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.004	0.003	38.736	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	ASN	0	0.044	0.019	41.629	0.005	0.005	0.000	0.000	0.000	0.000
33	A	31	ARG	1	0.896	0.952	37.055	0.052	0.052	0.000	0.000	0.000	0.000
34	A	32	LEU	0	0.035	0.030	40.704	0.002	0.002	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.791	-0.877	44.613	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	34	GLY	0	-0.012	0.002	46.855	0.001	0.001	0.000	0.000	0.000	0.000
37	A	35	ASP	-1	-0.877	-0.940	45.219	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	36	ILE	0	-0.015	-0.002	48.260	0.002	0.002	0.000	0.000	0.000	0.000
39	A	37	ASN	0	-0.026	-0.014	50.621	0.003	0.003	0.000	0.000	0.000	0.000
40	A	38	SER	0	-0.070	-0.035	51.360	0.001	0.001	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.028	0.004	50.886	0.001	0.001	0.000	0.000	0.000	0.000
42	A	40	GLU	-1	-0.835	-0.897	54.814	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	41	GLY	0	-0.034	-0.017	57.461	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	42	GLN	0	-0.043	-0.001	56.511	0.002	0.002	0.000	0.000	0.000	0.000
45	A	43	TRP	0	-0.029	-0.031	52.696	0.002	0.002	0.000	0.000	0.000	0.000
46	A	44	ALA	0	0.006	0.001	60.274	0.000	0.000	0.000	0.000	0.000	0.000
47	A	45	GLY	0	0.057	0.021	60.181	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	ALA	0	0.002	-0.001	59.992	0.000	0.000	0.000	0.000	0.000	0.000
49	A	47	THR	0	0.000	0.002	55.692	0.001	0.001	0.000	0.000	0.000	0.000
50	A	48	GLN	0	0.014	0.016	54.548	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	ALA	0	-0.006	-0.009	55.294	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.790	0.885	50.838	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	51	PHE	0	0.035	0.012	49.644	0.000	0.000	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.831	0.896	50.531	0.016	0.016	0.000	0.000	0.000	0.000
55	A	53	GLY	0	0.018	0.009	51.502	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.785	-0.884	48.028	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	PHE	0	-0.009	0.011	44.650	0.000	0.000	0.000	0.000	0.000	0.000
58	A	56	ILE	0	0.017	0.018	46.628	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.001	0.003	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	58	SER	0	-0.046	-0.034	42.623	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	59	LYS	1	0.852	0.906	42.455	0.026	0.026	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.012	-0.017	43.630	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.024	0.016	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	62	MET	0	0.005	0.011	37.405	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	63	GLN	0	-0.042	-0.036	39.219	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	64	GLN	0	-0.050	-0.017	39.732	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	65	TYR	0	-0.016	-0.012	31.375	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	66	ILE	0	0.044	0.021	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.016	-0.004	35.526	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.007	0.018	32.389	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.018	-0.001	29.892	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.864	-0.934	31.283	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.032	0.022	33.251	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	72	ILE	0	0.012	0.004	27.366	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.067	-0.045	28.273	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	74	THR	0	-0.030	-0.023	29.142	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	75	ASP	-1	-0.830	-0.912	29.818	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.024	-0.006	23.456	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.833	0.898	26.307	0.144	0.144	0.000	0.000	0.000	0.000
80	A	78	ARG	1	0.842	0.900	28.360	0.058	0.058	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.026	-0.006	24.677	0.003	0.003	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.015	0.014	24.771	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	81	ASP	-1	-0.783	-0.892	25.727	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	82	LYS	1	0.906	0.961	28.352	0.074	0.074	0.000	0.000	0.000	0.000
85	A	83	PHE	0	-0.021	-0.017	21.504	0.004	0.004	0.000	0.000	0.000	0.000
86	A	84	ARG	1	0.746	0.840	22.875	0.233	0.233	0.000	0.000	0.000	0.000
87	A	85	ASN	0	-0.119	-0.052	27.013	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ASN)