FMO DATABASE

FMODB ID: 94LJ2

Calculation Name: 1NO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NO4

Chain ID: A

ChEMBL ID:

UniProt ID: P13848

Base Structure: X-ray

Registration Date: 2023-06-22

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-383732.075367
FMO2-HF: Nuclear repulsion	353096.099877
FMO2-HF: Total energy	-30635.97549
FMO2-MP2: Total energy	-30727.385395

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-16.802	-8.44	8.56	-5.007	-11.914	-0.06

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.023

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	4	LYS	1	0.841	0.914	3.812	1.091	2.435	-0.008	-0.596	-0.740	0.003
4	A	5	PRO	0	0.018	-0.022	6.181	-0.143	-0.143	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.823	-0.906	8.568	0.090	0.090	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.851	-0.913	6.501	-0.945	-0.945	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.024	-0.016	6.611	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.914	-0.966	8.595	0.273	0.273	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.899	-0.943	12.022	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.074	-0.041	8.927	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.037	-0.024	11.632	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.016	-0.007	14.127	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.837	0.913	16.097	0.089	0.089	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.047	-0.039	14.148	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.041	0.004	17.995	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.843	-0.922	20.462	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	PRO	0	-0.038	-0.021	23.197	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.930	-0.972	25.302	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.065	-0.005	19.213	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.032	0.005	23.807	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.072	0.022	21.938	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.000	0.010	21.520	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.836	-0.898	19.200	-0.132	-0.132	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.867	0.947	17.793	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.067	-0.060	17.317	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.922	-0.959	14.539	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.034	0.020	13.450	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.015	-0.004	12.261	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.029	0.027	12.206	0.025	0.025	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.007	0.002	9.095	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.019	0.017	7.629	-0.134	-0.134	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.862	0.927	8.049	0.194	0.194	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.026	-0.021	6.154	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	ASN	0	0.077	0.032	2.601	-4.468	-2.368	0.886	-1.423	-1.563	-0.018
35	A	36	TYR	0	0.008	0.005	3.563	-0.692	-0.048	0.020	-0.233	-0.430	-0.001
36	A	37	GLY	0	-0.011	0.000	5.629	0.205	0.205	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.014	-0.007	2.568	-0.395	0.790	0.427	-0.555	-1.057	0.000
38	A	39	PHE	0	-0.021	0.000	2.093	-2.557	-0.143	4.381	-2.885	-3.909	0.000
39	A	40	VAL	0	0.005	-0.014	2.644	3.737	0.023	0.207	3.836	-0.330	0.002
40	A	41	SER	0	-0.040	-0.022	6.035	0.095	0.095	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.811	-0.907	2.429	-12.576	-8.187	2.647	-3.151	-3.885	-0.046
42	A	43	TYR	0	-0.016	0.000	5.890	0.233	0.233	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.024	-0.019	7.638	0.031	0.031	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.900	-0.944	9.222	-0.341	-0.341	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.048	-0.024	8.884	0.022	0.022	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.021	-0.029	10.859	0.024	0.024	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.807	0.897	13.385	-0.106	-0.106	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.024	-0.012	13.271	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.000	0.011	14.845	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.780	-0.884	16.583	0.104	0.104	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.785	0.875	18.797	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.006	0.002	17.410	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.021	-0.009	20.712	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.008	0.007	22.608	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.800	-0.889	22.894	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.887	0.944	24.616	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.876	-0.941	26.542	0.080	0.080	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.932	-0.963	28.724	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.011	-0.005	27.525	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.029	-0.002	29.217	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.009	-0.003	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.030	-0.022	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.062	0.011	33.127	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.001	0.025	36.396	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.880	0.936	38.084	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.053	0.033	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.023	0.010	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.902	0.946	40.400	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.054	-0.015	43.973	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.017	-0.003	43.298	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.046	0.027	45.893	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.061	-0.051	47.616	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.058	0.021	49.694	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.918	-0.937	48.398	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.814	0.906	51.853	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.083	-0.040	53.629	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.997	-0.973	54.740	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)