FMO DATABASE

FMODB ID: 82VVY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-414622.140569
FMO2-HF: Nuclear repulsion	387557.740502
FMO2-HF: Total energy	-27064.400068
FMO2-MP2: Total energy	-27143.835936

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.
-33.888	-29.194	28.934	-12.088	-21.535	-0.093

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 : -0.019 / q_NPA : 0.004

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	-0.723	-0.844	3.715	-0.965	0.907	0.002	-1.020	-0.854	0.004
4	A	4	LYS	1	0.824	0.903	5.957	-1.058	-1.058	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.780	-0.892	2.342	1.220	1.909	1.004	-0.437	-1.256	0.001
6	A	6	VAL	0	0.033	0.026	2.692	0.153	1.705	0.691	-0.486	-1.757	-0.001
7	A	7	VAL	0	-0.031	-0.023	4.520	-0.606	-0.492	0.003	0.059	-0.176	0.000
8	A	8	GLN	0	-0.077	-0.042	5.839	-0.869	-0.797	-0.001	-0.004	-0.067	0.000
9	A	9	ILE	0	0.047	0.033	3.407	-1.590	-0.952	0.665	-0.229	-1.074	0.000
10	A	10	LEU	0	-0.004	-0.006	6.316	-0.770	-0.757	-0.001	-0.001	-0.010	0.000
11	A	11	LYS	1	0.812	0.908	9.374	-0.819	-0.819	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.071	0.030	9.358	-0.196	-0.196	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.021	-0.013	9.865	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.031	-0.026	12.333	-0.128	-0.128	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.898	-0.933	14.279	0.438	0.438	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.014	0.005	12.354	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.055	-0.038	15.463	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.070	0.026	18.393	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.047	-0.022	20.669	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.851	0.921	20.628	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.024	0.004	12.741	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.033	-0.020	17.722	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.029	-0.009	14.629	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.866	-0.914	17.896	0.122	0.122	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.806	-0.901	17.375	0.163	0.163	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.023	0.018	12.408	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.853	0.923	11.390	-0.213	-0.213	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.053	0.010	12.949	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.036	-0.034	11.675	-0.063	-0.063	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.014	-0.005	8.014	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.845	0.908	8.385	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.037	-0.009	10.698	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.055	0.008	7.226	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.036	-0.024	4.416	0.242	0.610	-0.001	-0.061	-0.306	0.000
35	A	35	ARG	1	0.846	0.915	5.924	-0.418	-0.418	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.004	0.019	7.373	0.180	0.180	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.023	-0.001	2.696	-0.906	0.587	0.691	-0.551	-1.633	0.001
38	A	38	ALA	0	-0.022	0.005	1.963	-13.279	-15.227	10.178	-4.292	-3.938	-0.042
39	A	39	GLU	-1	-0.888	-0.950	3.145	1.081	1.540	0.175	0.131	-0.765	-0.001
40	A	40	TYR	0	-0.021	-0.004	2.814	1.125	2.291	0.087	-0.360	-0.893	0.000
41	A	41	GLU	-1	-0.813	-0.899	1.898	-17.219	-18.226	10.063	-4.745	-4.310	-0.048
42	A	42	LEU	0	-0.030	-0.031	1.923	-3.445	-1.790	5.224	-3.289	-3.589	-0.005
43	A	43	GLU	-1	-0.950	-0.985	2.754	4.126	1.071	0.065	3.337	-0.345	-0.003
44	A	44	GLU	-1	-0.904	-0.949	5.999	-0.870	-0.870	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.036	-0.018	3.458	0.189	0.802	0.089	-0.140	-0.562	0.001
46	A	46	MET	0	-0.011	-0.012	5.329	0.897	0.897	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.000	0.018	7.201	0.216	0.216	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.035	0.016	8.732	0.276	0.276	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.046	-0.016	9.025	0.086	0.086	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.007	-0.014	10.725	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.861	-0.934	13.134	-0.218	-0.218	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.057	-0.032	13.574	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.033	0.009	14.875	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.796	0.901	16.661	0.096	0.096	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.030	-0.007	19.358	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.053	-0.005	17.917	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.949	0.974	20.344	0.022	0.022	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.015	-0.013	20.531	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.055	0.031	15.825	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.018	0.029	12.158	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.036	-0.044	13.690	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.028	-0.004	7.938	0.026	0.026	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.009	-0.017	9.906	-0.122	-0.122	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.845	-0.893	12.345	-0.203	-0.203	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.009	0.006	7.668	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.004	0.007	7.430	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.841	0.924	9.688	0.385	0.385	0.000	0.000	0.000	0.000

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