FMO DATABASE

FMODB ID: LNZM9

Calculation Name: 2NSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZF8

Base Structure: X-ray

Registration Date: 2023-09-21

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	109
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-781316.479523
FMO2-HF: Nuclear repulsion	736769.203219
FMO2-HF: Total energy	-44547.276304
FMO2-MP2: Total energy	-44677.787732

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:MET)

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

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.
-28.8	-20.76	22.794	-11.321	-19.513	-0.09

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.049

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	3	VAL	0	-0.030	-0.020	3.103	-2.090	0.508	0.091	-1.271	-1.418	-0.004
4	A	4	LYS	1	0.809	0.889	5.163	-0.115	-0.101	-0.001	-0.002	-0.010	0.000
5	A	5	GLU	-1	-0.780	-0.877	8.893	0.612	0.612	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.018	-0.003	11.833	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.818	-0.882	14.064	0.197	0.197	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.859	0.897	15.534	-0.309	-0.309	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.774	-0.850	18.807	0.159	0.159	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.825	0.874	22.043	-0.165	-0.165	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.005	-0.006	20.584	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.761	0.865	19.043	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.038	-0.025	13.669	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.010	0.021	13.351	0.039	0.039	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.031	-0.019	8.651	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.760	-0.852	7.920	0.154	0.154	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.005	-0.033	2.911	-1.926	-1.420	1.925	-0.592	-1.839	0.003
18	A	18	VAL	0	0.000	0.009	3.854	-0.173	0.119	0.000	-0.054	-0.238	0.000
19	A	19	PHE	0	0.031	0.003	2.384	-5.600	-1.811	3.551	-2.573	-4.767	-0.017
20	A	20	GLY	0	0.057	0.030	2.719	1.683	2.446	0.222	-0.122	-0.864	-0.001
21	A	21	ALA	0	-0.013	-0.027	3.998	-0.951	-0.870	0.001	-0.014	-0.067	0.000
22	A	22	GLU	-1	-0.855	-0.906	5.538	-1.080	-1.080	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.763	-0.887	1.860	-19.635	-20.313	13.135	-5.749	-6.709	-0.072
24	A	24	ILE	0	0.030	0.018	6.153	0.585	0.585	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.007	0.012	8.696	0.216	0.216	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.057	-0.059	8.252	0.117	0.117	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.010	0.007	7.894	0.184	0.184	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.788	-0.889	9.862	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.861	-0.919	12.960	-0.317	-0.317	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.746	0.860	7.933	0.610	0.610	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.062	0.041	13.540	0.069	0.069	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.009	-0.011	15.463	0.046	0.046	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.850	0.916	14.671	0.394	0.394	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.011	0.008	16.727	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.043	0.023	18.608	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.051	-0.035	21.210	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.030	-0.004	19.831	0.018	0.018	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.813	0.902	20.472	0.088	0.088	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.006	0.019	24.538	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.849	-0.928	27.090	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.006	0.008	28.248	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.015	-0.006	31.699	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.006	0.014	33.700	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.015	-0.017	29.565	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.955	0.977	31.578	0.071	0.071	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.936	0.951	28.951	0.053	0.053	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.029	0.024	25.519	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.846	0.926	25.401	0.110	0.110	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.041	0.027	24.869	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.007	-0.004	23.775	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.911	0.946	15.256	0.413	0.413	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.026	0.007	21.029	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.014	0.001	23.275	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.020	0.008	21.016	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.842	0.920	16.450	0.246	0.246	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.041	-0.016	21.725	0.014	0.014	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.862	0.923	25.420	0.074	0.074	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.014	0.014	21.293	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.016	0.021	23.082	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.907	-0.968	19.991	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.838	-0.892	19.043	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.037	-0.034	15.620	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.010	-0.010	14.978	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.805	-0.877	14.050	0.019	0.019	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.039	-0.046	14.299	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.061	-0.050	10.682	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	-0.003	9.796	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.844	-0.905	9.845	0.167	0.167	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.044	-0.036	9.914	0.065	0.065	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.006	0.010	5.092	-0.263	-0.263	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.006	0.021	5.387	0.430	0.430	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.841	-0.901	7.453	0.173	0.173	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.049	-0.025	2.196	-0.512	-0.704	2.592	-0.475	-1.925	0.001
74	A	74	ILE	0	0.017	0.024	3.869	-0.088	0.337	0.005	-0.113	-0.317	-0.001
75	A	75	PRO	0	-0.004	-0.007	5.485	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.807	-0.876	5.311	0.087	0.087	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.049	-0.033	2.990	-0.537	-0.095	1.273	-0.356	-1.359	0.001
78	A	78	LEU	0	-0.005	-0.002	5.858	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.777	0.885	8.434	-0.441	-0.441	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.900	-0.949	11.115	0.644	0.644	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.849	0.928	10.886	-0.859	-0.859	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.956	0.975	14.732	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.000	0.003	12.729	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.046	-0.029	17.201	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.017	-0.009	17.952	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.024	0.011	14.265	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.008	-0.006	10.091	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.011	0.003	13.041	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.010	-0.005	11.419	0.037	0.037	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.026	-0.011	13.773	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.971	-0.978	13.657	0.139	0.139	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.748	0.825	12.101	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.811	-0.896	11.624	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.001	0.006	10.716	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.830	0.903	12.571	0.062	0.062	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.823	-0.894	13.360	-0.221	-0.221	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.029	-0.011	15.491	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.004	-0.004	16.259	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.006	0.000	18.511	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.947	0.972	21.259	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.005	0.008	24.242	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.030	-0.025	27.303	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.005	-0.001	30.237	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.885	-0.926	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.049	-0.034	37.265	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.040	-0.026	40.334	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.961	-0.974	43.937	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.898	-0.946	46.437	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.108	-0.048	50.112	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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