FMO DATABASE

FMODB ID: 1N1JZ

Calculation Name: 4NOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NOA

Chain ID: A

ChEMBL ID:

UniProt ID: G3XD43

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-786106.076929
FMO2-HF: Nuclear repulsion	744865.712036
FMO2-HF: Total energy	-41240.364893
FMO2-MP2: Total energy	-41360.057741

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:27:PHE)

Summations of interaction energy for fragment #1(A:27:PHE)

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.
-7.884	-2.669	0.768	-2.309	-3.675	-0.009

Interaction energy analysis for fragmet #1(A:27:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.014

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	29	ILE	0	0.037	0.018	3.705	-2.173	-0.326	0.010	-0.849	-1.008	0.004
4	A	30	ARG	1	0.862	0.887	6.268	-0.850	-0.850	0.000	0.000	0.000	0.000
5	A	31	SER	0	0.041	0.020	3.298	-0.224	0.113	0.021	-0.069	-0.289	0.000
6	A	32	ASN	0	-0.022	-0.018	2.737	-4.170	-1.311	0.739	-1.387	-2.212	-0.013
7	A	33	ARG	1	0.830	0.890	5.174	-0.548	-0.499	-0.001	-0.001	-0.047	0.000
8	A	34	THR	0	-0.001	0.008	7.688	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.746	-0.829	6.729	-0.963	-0.963	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.016	0.004	9.119	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	37	GLN	0	-0.015	-0.028	11.796	0.004	0.004	0.000	0.000	0.000	0.000
12	A	38	ALA	0	0.002	0.008	12.092	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.004	0.004	13.198	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	40	LEU	0	-0.030	-0.014	14.844	0.008	0.008	0.000	0.000	0.000	0.000
15	A	41	SER	0	-0.016	-0.027	17.142	0.013	0.013	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.840	-0.884	17.081	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	43	ALA	0	0.025	0.004	18.894	0.001	0.001	0.000	0.000	0.000	0.000
18	A	44	ALA	0	0.014	0.005	20.833	0.003	0.003	0.000	0.000	0.000	0.000
19	A	45	ALA	0	0.025	0.016	22.285	0.002	0.002	0.000	0.000	0.000	0.000
20	A	46	ARG	1	0.745	0.844	18.654	0.125	0.125	0.000	0.000	0.000	0.000
21	A	47	GLN	0	0.011	-0.002	24.529	0.000	0.000	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.748	-0.816	26.975	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.919	0.975	24.219	0.074	0.074	0.000	0.000	0.000	0.000
24	A	50	TYR	0	-0.010	-0.012	28.437	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	51	TYR	0	0.046	0.021	30.129	0.001	0.001	0.000	0.000	0.000	0.000
26	A	52	SER	0	-0.046	-0.034	32.398	0.003	0.003	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.084	-0.041	31.400	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.084	-0.027	32.595	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	55	PRO	0	0.054	0.025	35.957	0.002	0.002	0.000	0.000	0.000	0.000
30	A	56	GLY	0	-0.002	-0.009	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.052	-0.011	35.339	0.000	0.000	0.000	0.000	0.000	0.000
32	A	58	GLY	0	0.001	0.007	35.317	0.000	0.000	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.103	-0.077	29.786	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	60	THR	0	0.017	0.014	27.675	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.961	0.972	27.236	0.037	0.037	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.851	-0.907	26.316	-0.068	-0.068	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.068	0.003	20.975	0.002	0.002	0.000	0.000	0.000	0.000
38	A	64	ALA	0	0.031	0.021	23.596	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	65	LYS	1	0.841	0.921	25.231	0.061	0.061	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.021	0.004	23.143	0.004	0.004	0.000	0.000	0.000	0.000
41	A	67	GLY	0	0.000	-0.007	23.712	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	68	MET	0	-0.067	-0.022	18.056	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	69	SER	0	0.012	0.001	18.492	0.008	0.008	0.000	0.000	0.000	0.000
44	A	70	SER	0	0.035	0.005	16.623	0.005	0.005	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.024	0.027	18.239	0.003	0.003	0.000	0.000	0.000	0.000
46	A	72	ASN	0	-0.037	-0.019	13.654	0.034	0.034	0.000	0.000	0.000	0.000
47	A	73	SER	0	-0.032	-0.045	9.379	0.023	0.023	0.000	0.000	0.000	0.000
48	A	74	PRO	0	0.031	0.014	8.702	0.012	0.012	0.000	0.000	0.000	0.000
49	A	75	ASN	0	-0.045	-0.040	5.510	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.035	-0.009	7.791	0.139	0.139	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.020	0.023	4.480	-0.093	0.030	-0.001	-0.003	-0.119	0.000
52	A	78	TYR	0	0.029	0.003	9.037	0.077	0.077	0.000	0.000	0.000	0.000
53	A	79	ASN	0	-0.034	-0.017	12.365	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	80	LEU	0	0.000	0.001	15.860	0.023	0.023	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.016	-0.009	18.359	0.002	0.002	0.000	0.000	0.000	0.000
56	A	82	ILE	0	0.000	-0.006	21.939	0.008	0.008	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.004	0.013	24.782	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	THR	0	0.031	-0.008	28.048	0.001	0.001	0.000	0.000	0.000	0.000
59	A	85	PRO	0	-0.035	-0.006	30.304	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	86	THR	0	0.040	0.040	33.480	0.000	0.000	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.049	0.014	34.125	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.021	0.007	34.696	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	89	THR	0	-0.018	-0.018	31.849	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.027	-0.059	24.983	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.057	-0.026	24.873	0.010	0.010	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.030	0.002	21.014	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	93	THR	0	0.012	-0.011	19.620	0.018	0.018	0.000	0.000	0.000	0.000
68	A	94	ALA	0	0.018	0.024	14.665	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	95	THR	0	-0.011	-0.023	16.151	0.031	0.031	0.000	0.000	0.000	0.000
70	A	96	PRO	0	-0.019	-0.003	11.345	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	97	ILE	0	-0.005	0.004	11.380	0.023	0.023	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.013	-0.007	9.664	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	99	SER	0	0.049	0.026	5.195	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	100	GLN	0	0.047	0.032	6.521	-0.224	-0.224	0.000	0.000	0.000	0.000
75	A	101	THR	0	-0.015	-0.002	8.585	0.083	0.083	0.000	0.000	0.000	0.000
76	A	102	ARG	1	0.900	0.934	5.215	0.609	0.609	0.000	0.000	0.000	0.000
77	A	103	ASP	-1	-0.783	-0.855	10.333	0.237	0.237	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.903	0.928	12.022	0.026	0.026	0.000	0.000	0.000	0.000
79	A	105	THR	0	-0.029	-0.002	14.242	0.007	0.007	0.000	0.000	0.000	0.000
80	A	106	CYS	0	-0.063	-0.030	13.181	0.090	0.090	0.000	0.000	0.000	0.000
81	A	107	GLY	0	0.013	0.023	14.764	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.922	0.949	14.989	0.018	0.018	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.010	0.021	12.815	0.022	0.022	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.010	-0.020	17.224	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.016	0.009	20.098	0.019	0.019	0.000	0.000	0.000	0.000
86	A	112	ASN	0	0.010	0.004	22.319	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	113	GLN	0	0.100	0.048	25.925	0.001	0.001	0.000	0.000	0.000	0.000
88	A	114	LEU	0	-0.041	-0.007	28.333	0.000	0.000	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.002	0.004	25.157	0.006	0.006	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.910	-0.931	24.587	0.068	0.068	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.967	0.988	18.287	-0.157	-0.157	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.090	0.019	20.638	0.004	0.004	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.041	-0.014	17.168	0.002	0.002	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.011	0.015	18.355	0.002	0.002	0.000	0.000	0.000	0.000
95	A	121	GLY	0	-0.023	-0.008	19.845	0.000	0.000	0.000	0.000	0.000	0.000
96	A	122	LYS	1	0.866	0.942	22.404	-0.129	-0.129	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.023	-0.023	22.982	0.002	0.002	0.000	0.000	0.000	0.000
98	A	124	GLY	0	0.035	0.024	24.500	0.003	0.003	0.000	0.000	0.000	0.000
99	A	125	ASN	0	-0.004	0.006	23.983	0.026	0.026	0.000	0.000	0.000	0.000
100	A	126	ASN	0	0.046	0.016	23.681	0.007	0.007	0.000	0.000	0.000	0.000
101	A	127	SER	0	0.044	0.012	22.190	0.008	0.008	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.011	0.012	19.628	0.022	0.022	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.014	0.027	18.482	0.022	0.022	0.000	0.000	0.000	0.000
104	A	130	ASN	0	0.015	-0.021	18.242	0.009	0.009	0.000	0.000	0.000	0.000
105	A	131	ASP	-1	-0.810	-0.861	15.171	0.538	0.538	0.000	0.000	0.000	0.000
106	A	133	TRP	0	-0.026	-0.024	13.569	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.874	0.960	11.444	-0.388	-0.388	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:27:PHE)