FMO DATABASE

FMODB ID: K3583

Calculation Name: 2NO2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NO2

Chain ID: A

ChEMBL ID:

UniProt ID: O00291

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-483457.449513
FMO2-HF: Nuclear repulsion	442929.072331
FMO2-HF: Total energy	-40528.377183
FMO2-MP2: Total energy	-40647.676462

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:480:GLY)

Summations of interaction energy for fragment #1(A:480:GLY)

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.
-3.343	-0.853	1.157	-1.412	-2.234	0.006

Interaction energy analysis for fragmet #1(A:480:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.017

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

Sort

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	482	HIS	0	0.044	0.022	3.336	0.228	1.285	0.019	-0.459	-0.617	0.001
4	A	483	ALA	0	0.040	0.027	2.436	-1.445	-0.705	1.139	-0.759	-1.120	0.005
5	A	484	ASP	-1	-0.833	-0.913	3.583	-5.146	-4.605	0.001	-0.185	-0.356	0.000
6	A	485	LEU	0	-0.025	-0.014	5.326	0.445	0.545	-0.001	-0.007	-0.092	0.000
7	A	486	LEU	0	0.014	0.016	7.739	0.107	0.107	0.000	0.000	0.000	0.000
8	A	487	ARG	1	0.852	0.916	4.734	1.413	1.465	-0.001	-0.002	-0.049	0.000
9	A	488	LYS	1	0.942	0.959	8.951	1.115	1.115	0.000	0.000	0.000	0.000
10	A	489	ASN	0	0.016	-0.001	10.892	0.037	0.037	0.000	0.000	0.000	0.000
11	A	490	ALA	0	-0.014	-0.005	12.429	0.033	0.033	0.000	0.000	0.000	0.000
12	A	491	GLU	-1	-0.856	-0.913	13.586	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	492	VAL	0	0.008	0.005	15.336	0.021	0.021	0.000	0.000	0.000	0.000
14	A	493	THR	0	-0.023	-0.009	17.145	0.027	0.027	0.000	0.000	0.000	0.000
15	A	494	LYS	1	0.953	0.974	18.358	0.031	0.031	0.000	0.000	0.000	0.000
16	A	495	GLN	0	-0.011	-0.021	18.160	0.008	0.008	0.000	0.000	0.000	0.000
17	A	496	VAL	0	-0.005	0.009	21.357	0.011	0.011	0.000	0.000	0.000	0.000
18	A	497	SER	0	-0.045	-0.027	23.040	0.011	0.011	0.000	0.000	0.000	0.000
19	A	498	MET	0	-0.021	-0.017	23.103	0.003	0.003	0.000	0.000	0.000	0.000
20	A	499	ALA	0	0.019	0.021	25.522	0.003	0.003	0.000	0.000	0.000	0.000
21	A	500	ARG	1	0.957	0.971	25.699	0.036	0.036	0.000	0.000	0.000	0.000
22	A	501	GLN	0	-0.053	-0.030	28.765	0.008	0.008	0.000	0.000	0.000	0.000
23	A	502	ALA	0	0.026	0.011	29.879	0.003	0.003	0.000	0.000	0.000	0.000
24	A	503	GLN	0	-0.073	-0.030	31.569	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	504	VAL	0	0.010	0.001	33.455	0.003	0.003	0.000	0.000	0.000	0.000
26	A	505	ASP	-1	-0.823	-0.901	34.005	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	506	LEU	0	0.018	0.005	34.089	0.001	0.001	0.000	0.000	0.000	0.000
28	A	507	GLU	-1	-0.915	-0.955	37.092	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	508	ARG	1	0.822	0.914	37.881	0.030	0.030	0.000	0.000	0.000	0.000
30	A	509	GLU	-1	-0.950	-0.978	38.898	-0.043	-0.043	0.000	0.000	0.000	0.000
31	A	510	LYS	1	0.813	0.877	41.420	0.036	0.036	0.000	0.000	0.000	0.000
32	A	511	LYS	1	0.864	0.920	43.237	0.021	0.021	0.000	0.000	0.000	0.000
33	A	512	GLU	-1	-0.904	-0.955	43.918	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	513	LEU	0	-0.015	0.011	43.620	0.001	0.001	0.000	0.000	0.000	0.000
35	A	514	GLU	-1	-0.779	-0.876	46.562	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	515	ASP	-1	-0.848	-0.896	49.220	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	516	SER	0	-0.055	-0.064	49.781	0.001	0.001	0.000	0.000	0.000	0.000
38	A	517	LEU	0	-0.034	-0.018	49.403	0.000	0.000	0.000	0.000	0.000	0.000
39	A	518	GLU	-1	-0.935	-0.965	52.903	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	519	ARG	1	0.929	0.975	51.776	0.021	0.021	0.000	0.000	0.000	0.000
41	A	520	ILE	0	-0.060	-0.027	54.561	0.001	0.001	0.000	0.000	0.000	0.000
42	A	521	SER	0	0.022	0.021	57.068	0.000	0.000	0.000	0.000	0.000	0.000
43	A	522	ASP	-1	-0.870	-0.912	58.804	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	523	GLN	0	-0.065	-0.055	60.527	0.001	0.001	0.000	0.000	0.000	0.000
45	A	524	GLY	0	0.028	0.013	61.286	0.000	0.000	0.000	0.000	0.000	0.000
46	A	525	GLN	0	-0.007	-0.003	62.789	0.000	0.000	0.000	0.000	0.000	0.000
47	A	526	ARG	1	0.872	0.925	63.029	0.016	0.016	0.000	0.000	0.000	0.000
48	A	527	LYS	1	0.983	0.996	64.855	0.017	0.017	0.000	0.000	0.000	0.000
49	A	528	THR	0	-0.049	-0.025	66.140	0.000	0.000	0.000	0.000	0.000	0.000
50	A	529	GLN	0	-0.018	-0.008	68.818	0.001	0.001	0.000	0.000	0.000	0.000
51	A	530	GLU	-1	-0.833	-0.915	69.091	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	531	GLN	0	-0.005	0.002	71.499	0.000	0.000	0.000	0.000	0.000	0.000
53	A	532	LEU	0	-0.039	-0.021	72.348	0.000	0.000	0.000	0.000	0.000	0.000
54	A	533	GLU	-1	-0.914	-0.961	74.841	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	534	VAL	0	-0.032	-0.014	75.637	0.000	0.000	0.000	0.000	0.000	0.000
56	A	535	LEU	0	-0.047	-0.029	76.917	0.000	0.000	0.000	0.000	0.000	0.000
57	A	536	GLU	-1	-0.829	-0.901	79.063	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	537	SER	0	-0.028	-0.031	80.937	0.000	0.000	0.000	0.000	0.000	0.000
59	A	538	LEU	0	0.029	0.025	80.769	0.000	0.000	0.000	0.000	0.000	0.000
60	A	539	LYS	1	0.827	0.906	81.089	0.013	0.013	0.000	0.000	0.000	0.000
61	A	540	GLN	0	-0.035	-0.025	84.868	0.001	0.001	0.000	0.000	0.000	0.000
62	A	541	GLU	-1	-0.888	-0.926	83.930	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	542	LEU	0	-0.007	0.003	87.500	0.000	0.000	0.000	0.000	0.000	0.000
64	A	543	ALA	0	-0.002	-0.012	89.305	0.000	0.000	0.000	0.000	0.000	0.000
65	A	544	THR	0	-0.059	-0.044	90.813	0.000	0.000	0.000	0.000	0.000	0.000
66	A	545	SER	0	0.059	0.047	91.804	0.000	0.000	0.000	0.000	0.000	0.000
67	A	546	GLN	0	-0.036	-0.018	92.950	0.000	0.000	0.000	0.000	0.000	0.000
68	A	547	ARG	1	0.906	0.959	92.453	0.009	0.009	0.000	0.000	0.000	0.000
69	A	548	GLU	-1	-0.891	-0.960	94.669	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	549	LEU	0	0.000	-0.009	95.703	0.000	0.000	0.000	0.000	0.000	0.000
71	A	550	GLN	0	-0.026	-0.008	99.210	0.000	0.000	0.000	0.000	0.000	0.000
72	A	551	VAL	0	-0.007	-0.004	101.377	0.000	0.000	0.000	0.000	0.000	0.000
73	A	552	LEU	0	0.004	0.002	100.578	0.000	0.000	0.000	0.000	0.000	0.000
74	A	553	GLN	0	-0.016	-0.006	102.144	0.000	0.000	0.000	0.000	0.000	0.000
75	A	554	GLY	0	0.039	0.032	105.191	0.000	0.000	0.000	0.000	0.000	0.000
76	A	555	SER	0	-0.032	-0.022	106.595	0.000	0.000	0.000	0.000	0.000	0.000
77	A	556	LEU	0	-0.018	-0.008	106.947	0.000	0.000	0.000	0.000	0.000	0.000
78	A	557	GLU	-1	-0.922	-0.949	109.215	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	558	THR	0	-0.040	-0.027	111.322	0.000	0.000	0.000	0.000	0.000	0.000
80	A	559	SER	0	-0.003	-0.004	111.986	0.000	0.000	0.000	0.000	0.000	0.000
81	A	560	ALA	0	0.010	0.007	113.001	0.000	0.000	0.000	0.000	0.000	0.000
82	A	561	GLN	0	-0.025	-0.017	114.751	0.000	0.000	0.000	0.000	0.000	0.000
83	A	562	SER	0	-0.045	-0.032	116.761	0.000	0.000	0.000	0.000	0.000	0.000
84	A	563	GLU	-1	-0.979	-0.994	114.770	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	564	ALA	0	-0.017	-0.003	118.958	0.000	0.000	0.000	0.000	0.000	0.000
86	A	565	ASN	0	0.015	0.003	121.111	0.000	0.000	0.000	0.000	0.000	0.000
87	A	566	TRP	0	0.019	0.025	119.908	0.000	0.000	0.000	0.000	0.000	0.000
88	A	567	ALA	0	0.023	0.029	123.223	0.000	0.000	0.000	0.000	0.000	0.000
89	A	568	ALA	0	0.001	-0.004	124.969	0.000	0.000	0.000	0.000	0.000	0.000
90	A	569	GLU	-1	-0.952	-0.987	126.447	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	570	PHE	0	-0.085	-0.047	127.039	0.000	0.000	0.000	0.000	0.000	0.000
92	A	571	ALA	0	-0.028	-0.013	128.941	0.000	0.000	0.000	0.000	0.000	0.000
93	A	572	GLU	-1	-0.791	-0.882	130.900	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	573	LEU	0	0.029	0.022	132.179	0.000	0.000	0.000	0.000	0.000	0.000
95	A	574	GLU	-1	-0.867	-0.916	131.590	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	575	LYS	1	0.828	0.892	134.356	0.005	0.005	0.000	0.000	0.000	0.000
97	A	576	GLU	-1	-0.954	-0.967	136.998	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	577	ARG	1	0.713	0.817	133.714	0.004	0.004	0.000	0.000	0.000	0.000
99	A	578	ASP	-1	-0.849	-0.926	136.984	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	579	SER	0	-0.117	-0.055	139.835	0.000	0.000	0.000	0.000	0.000	0.000
101	A	580	LEU	0	-0.070	-0.032	141.539	0.000	0.000	0.000	0.000	0.000	0.000
102	A	581	VAL	0	-0.076	-0.015	140.614	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:480:GLY)