FMO DATABASE

FMODB ID: 14LLZ

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	OptH
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	-409376.762635
FMO2-HF: Nuclear repulsion	382312.873674
FMO2-HF: Total energy	-27063.88896
FMO2-MP2: Total energy	-27143.27062

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.
-30.361	-20.709	20.436	-11.604	-18.482	-0.084

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 : 0.010 / q_NPA : 0.012

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	-0.785	-0.904	3.592	-0.755	1.057	0.009	-1.012	-0.809	0.004
4	A	4	LYS	1	0.899	0.967	6.084	-0.864	-0.864	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.844	-0.947	2.227	0.784	1.936	1.886	-1.036	-2.003	-0.004
6	A	6	VAL	0	-0.003	0.005	3.299	0.336	1.586	0.396	-0.373	-1.273	0.002
7	A	7	VAL	0	-0.050	-0.036	4.737	-1.213	-1.145	0.007	0.021	-0.096	0.000
8	A	8	GLN	0	-0.050	-0.023	6.722	-0.699	-0.699	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.069	0.049	3.524	-1.083	-0.614	0.059	-0.102	-0.426	0.000
10	A	10	LEU	0	-0.028	-0.025	6.786	-0.571	-0.571	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.925	0.967	9.393	-0.742	-0.742	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.073	0.046	10.070	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.030	-0.009	9.873	-0.155	-0.155	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.045	-0.034	12.524	-0.086	-0.086	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.931	-0.968	14.419	0.534	0.534	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.007	0.003	13.574	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.099	-0.043	15.368	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.055	0.016	18.690	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.038	-0.021	21.071	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.894	0.949	20.685	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.024	0.008	12.252	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.046	-0.023	17.688	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.029	-0.011	14.274	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.882	-0.931	17.320	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.855	-0.919	17.854	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.018	0.004	12.682	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.952	0.977	11.613	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.039	0.005	13.212	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.008	-0.010	10.898	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.020	-0.003	8.196	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.825	0.906	8.437	0.281	0.281	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.031	-0.024	9.740	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.067	0.017	6.600	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.029	-0.013	3.649	0.067	0.397	0.000	-0.068	-0.263	0.000
35	A	35	ARG	1	0.913	0.961	5.867	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.014	0.027	6.873	0.082	0.082	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.003	-0.036	2.093	-0.730	-0.192	2.218	-0.758	-1.998	-0.005
38	A	38	ALA	0	-0.033	0.014	2.224	-8.431	-7.204	3.320	-1.898	-2.649	-0.017
39	A	39	GLU	-1	-0.918	-0.962	2.775	-1.832	-0.808	0.581	-0.403	-1.202	-0.008
40	A	40	TYR	0	-0.043	-0.019	3.420	1.423	2.460	0.018	-0.310	-0.745	0.000
41	A	41	GLU	-1	-0.806	-0.903	1.849	-15.115	-16.311	11.044	-5.197	-4.650	-0.052
42	A	42	LEU	0	-0.029	-0.014	2.920	0.154	2.059	0.864	-0.831	-1.937	-0.004
43	A	43	GLU	-1	-0.986	-1.007	3.968	0.351	0.060	0.021	0.418	-0.147	0.000
44	A	44	GLU	-1	-0.924	-0.961	6.996	-0.486	-0.486	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.023	-0.019	3.748	-0.384	-0.057	0.013	-0.055	-0.284	0.000
46	A	46	MET	0	-0.004	-0.007	6.421	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.007	0.013	8.325	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.011	-0.003	9.087	0.060	0.060	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.055	-0.025	9.360	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.002	0.004	11.130	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.858	-0.934	14.113	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.035	-0.011	13.614	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.035	0.016	15.431	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.776	0.894	17.140	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.047	-0.022	19.511	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.025	0.005	17.924	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.945	0.967	20.232	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.040	-0.028	20.195	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.048	0.023	15.864	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.002	0.034	11.981	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.032	-0.030	12.809	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.029	0.008	6.780	0.023	0.023	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.013	-0.014	9.143	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.834	-0.914	11.591	-0.296	-0.296	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.045	-0.027	7.588	0.079	0.079	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.011	0.016	6.927	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.897	0.973	9.389	0.493	0.493	0.000	0.000	0.000	0.000

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