FMO DATABASE

FMODB ID: GN221

Calculation Name: 1NO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NO1

Chain ID: A

ChEMBL ID:

UniProt ID: Q38151

Base Structure: X-ray

Registration Date: 2023-06-20

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	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-410213.615158
FMO2-HF: Nuclear repulsion	383149.358685
FMO2-HF: Total energy	-27064.256473
FMO2-MP2: Total energy	-27143.639814

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:HCS)

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

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.
-32.507	-22.723	18.571	-10.167	-18.192	-0.075

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.013

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	3	GLU	-1	-0.729	-0.861	3.643	-1.211	0.538	0.008	-1.011	-0.746	0.004
4	A	4	LYS	1	0.850	0.928	5.990	-1.042	-1.042	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.757	-0.895	2.288	1.399	2.040	1.163	-0.501	-1.303	0.000
6	A	6	VAL	0	0.007	0.012	2.986	0.204	1.423	0.218	-0.271	-1.165	0.000
7	A	7	VAL	0	-0.037	-0.029	4.943	-0.638	-0.515	0.000	-0.003	-0.121	0.000
8	A	8	GLN	0	-0.073	-0.035	6.268	-0.692	-0.692	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.061	0.039	3.843	-1.212	-0.645	0.130	-0.129	-0.568	0.000
10	A	10	LEU	0	-0.018	-0.020	6.830	-0.669	-0.669	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.834	0.922	9.749	-0.805	-0.805	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.080	0.038	10.018	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.019	-0.005	10.332	-0.178	-0.178	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.025	-0.025	12.900	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.905	-0.939	14.640	0.466	0.466	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.001	-0.001	13.208	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.086	-0.048	16.070	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.051	0.016	19.107	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.025	-0.017	21.386	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.878	0.945	21.098	-0.144	-0.144	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.023	0.002	12.854	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.035	-0.016	18.239	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.018	-0.007	14.899	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.901	-0.938	18.086	0.143	0.143	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.830	-0.922	17.925	0.152	0.152	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.005	0.003	12.948	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.888	0.934	11.586	-0.187	-0.187	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.055	0.022	13.121	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.026	-0.015	11.813	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.025	-0.010	8.124	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.847	0.912	8.375	0.088	0.088	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.034	-0.022	9.770	-0.179	-0.179	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.065	0.018	7.533	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.065	-0.025	3.939	0.559	0.942	-0.001	-0.068	-0.314	0.000
35	A	35	ARG	1	0.916	0.959	6.013	-0.347	-0.347	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.009	0.022	7.785	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.019	-0.025	2.938	-1.589	-0.371	0.675	-0.423	-1.471	0.002
38	A	38	ALA	0	-0.047	0.002	2.283	-9.268	-7.777	3.053	-1.930	-2.614	-0.018
39	A	39	GLU	-1	-0.913	-0.955	2.895	-0.762	0.195	0.431	-0.315	-1.073	-0.006
40	A	40	TYR	0	-0.035	-0.016	3.412	1.168	2.175	0.020	-0.289	-0.738	0.000
41	A	41	GLU	-1	-0.794	-0.901	1.881	-17.114	-17.936	10.275	-4.950	-4.504	-0.049
42	A	42	LEU	0	-0.056	-0.035	2.217	-2.520	-0.278	2.490	-1.788	-2.944	-0.007
43	A	43	GLU	-1	-0.977	-0.999	2.978	2.301	0.860	0.065	1.605	-0.230	-0.001
44	A	44	GLU	-1	-0.923	-0.961	6.023	-0.809	-0.809	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.014	-0.011	3.647	0.260	0.710	0.044	-0.094	-0.401	0.000
46	A	46	MET	0	-0.005	-0.006	5.814	0.710	0.710	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.011	0.018	7.606	0.140	0.140	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.009	-0.006	8.983	0.125	0.125	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.064	-0.025	9.589	0.055	0.055	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.005	-0.007	11.226	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.857	-0.933	13.718	-0.121	-0.121	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.051	-0.026	14.053	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.035	0.012	15.623	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.784	0.903	17.446	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.039	-0.020	19.752	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.029	0.006	18.385	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.948	0.974	20.854	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.020	-0.015	21.031	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.045	0.028	16.474	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.003	0.030	12.683	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.034	-0.040	13.991	0.037	0.037	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.027	0.001	8.137	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.005	-0.012	10.397	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.836	-0.896	12.869	-0.091	-0.091	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.023	-0.005	8.349	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.007	0.015	7.803	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.872	0.948	9.949	0.185	0.185	0.000	0.000	0.000	0.000

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