FMO DATABASE

FMODB ID: 3N24L

Calculation Name: 1NO1-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	68
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-410394.969553
FMO2-HF: Nuclear repulsion	383311.92384
FMO2-HF: Total energy	-27083.045713
FMO2-MP2: Total energy	-27162.529889

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.
-31.275	-21.426	20.286	-11.639	-18.499	-0.085

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 : 0.012 / q_NPA : 0.015

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	-0.787	-0.905	3.597	-0.606	1.183	0.012	-1.010	-0.792	0.004
4	A	4	LYS	1	0.902	0.968	6.074	-0.895	-0.895	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.843	-0.946	2.231	0.845	2.006	1.894	-1.049	-2.006	-0.004
6	A	6	VAL	0	0.003	0.006	3.231	0.359	1.608	0.420	-0.378	-1.291	0.002
7	A	7	VAL	0	-0.059	-0.038	4.724	-1.292	-1.228	0.008	0.024	-0.096	0.000
8	A	8	GLN	0	-0.049	-0.023	6.718	-0.715	-0.715	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.070	0.049	3.520	-1.086	-0.622	0.059	-0.101	-0.423	0.000
10	A	10	LEU	0	-0.026	-0.024	6.768	-0.599	-0.599	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.923	0.966	9.359	-0.765	-0.765	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.074	0.046	10.067	-0.149	-0.149	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.028	-0.007	9.866	-0.164	-0.164	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.047	-0.036	12.515	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.933	-0.968	14.420	0.547	0.547	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.008	0.004	13.592	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.097	-0.043	15.376	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.046	0.013	18.682	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.031	-0.018	21.054	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.894	0.949	20.672	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.023	0.008	12.220	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.043	-0.022	17.658	0.056	0.056	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.033	-0.013	14.229	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.882	-0.930	17.276	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.853	-0.919	17.796	0.033	0.033	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.018	0.004	12.628	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.952	0.977	11.607	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.041	0.006	13.210	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.009	-0.010	10.849	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.018	-0.003	8.194	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.824	0.906	8.437	0.252	0.252	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.031	-0.024	9.739	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.061	0.015	6.561	-0.202	-0.202	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.026	-0.011	3.642	0.013	0.352	0.001	-0.067	-0.273	0.000
35	A	35	ARG	1	0.915	0.962	5.866	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.012	0.026	6.881	0.069	0.069	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.003	-0.036	2.075	-0.765	-0.284	2.314	-0.799	-1.995	-0.006
38	A	38	ALA	0	-0.032	0.015	2.229	-8.599	-7.331	3.281	-1.895	-2.654	-0.017
39	A	39	GLU	-1	-0.921	-0.962	2.771	-1.931	-0.885	0.590	-0.431	-1.206	-0.008
40	A	40	TYR	0	-0.043	-0.019	3.420	1.397	2.417	0.019	-0.303	-0.736	0.000
41	A	41	GLU	-1	-0.851	-0.919	1.854	-15.859	-16.789	10.815	-5.167	-4.718	-0.053
42	A	42	LEU	0	-0.017	-0.022	2.934	0.418	2.281	0.839	-0.804	-1.899	-0.003
43	A	43	GLU	-1	-0.976	-0.998	3.974	0.299	0.020	0.021	0.396	-0.138	0.000
44	A	44	GLU	-1	-0.913	-0.952	6.998	-0.490	-0.490	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.019	-0.016	3.811	-0.341	-0.027	0.013	-0.055	-0.272	0.000
46	A	46	MET	0	-0.003	-0.008	6.463	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.006	0.012	8.342	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.022	0.003	9.163	0.057	0.057	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.052	-0.025	9.386	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.008	0.000	11.164	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.855	-0.932	14.154	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.025	-0.007	13.645	-0.033	-0.033	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.029	0.014	15.461	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.773	0.893	17.165	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.046	-0.021	19.544	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.025	0.005	17.953	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.946	0.966	20.249	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.041	-0.029	20.199	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.049	0.024	15.856	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.005	0.036	11.984	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.036	-0.032	12.808	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.037	0.012	6.778	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.008	-0.011	9.162	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.873	-0.946	11.610	-0.289	-0.289	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.007	0.000	7.619	0.074	0.074	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.007	0.006	6.955	-0.040	-0.040	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.877	0.961	9.439	0.451	0.451	0.000	0.000	0.000	0.000
68	A	68	NME	0	0.026	0.019	12.661	0.070	0.070	0.000	0.000	0.000	0.000

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