FMO DATABASE

FMODB ID: 1VJQZ

Calculation Name: 6CNZ-C-Xray547

Preferred Name:

Target Type:

Ligand Name: nitrate ion | 1,2-ethanediol

Ligand 3-letter code: NO3 | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6CNZ

Chain ID: C

ChEMBL ID:

UniProt ID: A0A1B4

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1516144.540968
FMO2-HF: Nuclear repulsion	1455351.727056
FMO2-HF: Total energy	-60792.813912
FMO2-MP2: Total energy	-60973.324167

3D Structure Molmil

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(C:35:ASP)

Summations of interaction energy for fragment #1(C:35:ASP)

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.
-64.394	-61.276	18.269	-9.934	-11.454	0.096

Interaction energy analysis for fragmet #1(C:35:ASP)

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 : -0.016

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	C	37	THR	0	-0.021	-0.002	2.030	-18.695	-16.565	10.900	-5.971	-7.059	0.045
4	C	38	ALA	0	-0.009	0.001	1.917	-19.104	-18.941	7.349	-3.655	-3.857	0.049
5	C	39	LEU	0	0.058	0.024	3.889	-8.383	-7.886	0.022	-0.261	-0.259	0.002
116	C	150	ARG	1	0.899	0.949	4.874	-13.191	-13.069	-0.001	-0.003	-0.119	0.000
129	C	163	ARG	1	0.749	0.840	4.014	0.652	0.858	-0.001	-0.044	-0.160	0.000
6	C	40	THR	0	-0.008	-0.011	5.720	-3.565	-3.565	0.000	0.000	0.000	0.000
7	C	41	ASN	0	-0.053	-0.037	6.141	-4.436	-4.436	0.000	0.000	0.000	0.000
8	C	42	LEU	0	0.007	0.014	8.045	-1.659	-1.659	0.000	0.000	0.000	0.000
9	C	43	VAL	0	0.004	0.004	9.918	-1.241	-1.241	0.000	0.000	0.000	0.000
10	C	44	ALA	0	0.009	0.013	11.316	-0.729	-0.729	0.000	0.000	0.000	0.000
11	C	45	LEU	0	-0.031	-0.025	11.372	-0.612	-0.612	0.000	0.000	0.000	0.000
12	C	46	ALA	0	0.030	0.022	13.997	-0.483	-0.483	0.000	0.000	0.000	0.000
13	C	47	SER	0	-0.015	0.010	15.810	-0.464	-0.464	0.000	0.000	0.000	0.000
14	C	48	GLN	0	0.001	-0.003	16.996	-0.014	-0.014	0.000	0.000	0.000	0.000
15	C	49	ARG	1	0.924	0.951	18.363	-2.354	-2.354	0.000	0.000	0.000	0.000
16	C	50	LEU	0	-0.021	-0.002	19.941	-0.208	-0.208	0.000	0.000	0.000	0.000
17	C	51	ALA	0	0.055	0.026	21.618	-0.186	-0.186	0.000	0.000	0.000	0.000
18	C	52	LEU	0	-0.028	-0.019	23.083	-0.139	-0.139	0.000	0.000	0.000	0.000
19	C	53	ALA	0	-0.038	-0.032	25.370	-0.075	-0.075	0.000	0.000	0.000	0.000
20	C	54	GLU	-1	-0.861	-0.925	27.270	0.744	0.744	0.000	0.000	0.000	0.000
21	C	55	PRO	0	0.063	0.033	28.114	-0.059	-0.059	0.000	0.000	0.000	0.000
22	C	56	VAL	0	-0.063	-0.034	28.746	-0.053	-0.053	0.000	0.000	0.000	0.000
23	C	57	ALA	0	0.012	0.011	31.423	-0.058	-0.058	0.000	0.000	0.000	0.000
24	C	58	HIS	0	0.066	0.027	33.323	-0.016	-0.016	0.000	0.000	0.000	0.000
25	C	59	TRP	0	0.003	-0.015	34.752	-0.045	-0.045	0.000	0.000	0.000	0.000
26	C	60	LYS	1	0.778	0.898	32.430	-0.969	-0.969	0.000	0.000	0.000	0.000
27	C	61	TRP	0	0.023	0.014	37.262	-0.030	-0.030	0.000	0.000	0.000	0.000
28	C	62	ILE	0	-0.015	0.007	39.201	-0.038	-0.038	0.000	0.000	0.000	0.000
29	C	63	ASN	0	-0.087	-0.051	39.373	-0.054	-0.054	0.000	0.000	0.000	0.000
30	C	64	ARG	1	0.889	0.943	41.529	-0.486	-0.486	0.000	0.000	0.000	0.000
31	C	65	LYS	1	0.928	0.976	38.228	-0.628	-0.628	0.000	0.000	0.000	0.000
32	C	66	PRO	0	0.027	0.010	37.735	0.014	0.014	0.000	0.000	0.000	0.000
33	C	67	ILE	0	0.038	0.022	32.143	0.043	0.043	0.000	0.000	0.000	0.000
34	C	68	SER	0	-0.097	-0.052	32.712	0.059	0.059	0.000	0.000	0.000	0.000
35	C	69	ASP	-1	-0.808	-0.913	32.965	0.873	0.873	0.000	0.000	0.000	0.000
36	C	70	PRO	0	0.059	0.024	33.000	0.058	0.058	0.000	0.000	0.000	0.000
37	C	71	PRO	0	0.030	0.015	33.222	0.049	0.049	0.000	0.000	0.000	0.000
38	C	72	ARG	1	0.796	0.880	27.182	-1.333	-1.333	0.000	0.000	0.000	0.000
39	C	73	GLU	-1	-0.754	-0.866	28.763	1.147	1.147	0.000	0.000	0.000	0.000
40	C	74	ALA	0	0.048	0.023	28.390	0.097	0.097	0.000	0.000	0.000	0.000
41	C	75	ALA	0	-0.013	0.005	29.611	0.053	0.053	0.000	0.000	0.000	0.000
42	C	76	LEU	0	-0.012	-0.006	23.349	0.061	0.061	0.000	0.000	0.000	0.000
43	C	77	LEU	0	0.002	-0.001	23.898	0.141	0.141	0.000	0.000	0.000	0.000
44	C	78	THR	0	0.019	0.001	25.151	0.063	0.063	0.000	0.000	0.000	0.000
45	C	79	ASP	-1	-0.864	-0.939	24.589	1.798	1.798	0.000	0.000	0.000	0.000
46	C	80	VAL	0	-0.010	0.002	19.911	0.130	0.130	0.000	0.000	0.000	0.000
47	C	81	GLU	-1	-0.830	-0.897	21.007	1.756	1.756	0.000	0.000	0.000	0.000
48	C	82	LYS	1	0.843	0.949	22.615	-1.446	-1.446	0.000	0.000	0.000	0.000
49	C	83	ARG	1	0.878	0.926	19.269	-2.166	-2.166	0.000	0.000	0.000	0.000
50	C	84	ALA	0	0.005	0.010	17.698	0.213	0.213	0.000	0.000	0.000	0.000
51	C	85	THR	0	0.030	0.002	18.259	0.120	0.120	0.000	0.000	0.000	0.000
52	C	86	ALA	0	-0.059	-0.028	20.352	-0.006	-0.006	0.000	0.000	0.000	0.000
53	C	87	ASN	0	-0.105	-0.060	14.950	0.264	0.264	0.000	0.000	0.000	0.000
54	C	88	GLY	0	0.007	0.017	15.032	0.408	0.408	0.000	0.000	0.000	0.000
55	C	89	VAL	0	-0.055	-0.020	13.510	0.168	0.168	0.000	0.000	0.000	0.000
56	C	90	ASP	-1	-0.798	-0.907	15.983	1.925	1.925	0.000	0.000	0.000	0.000
57	C	91	PRO	0	0.033	0.001	18.459	0.179	0.179	0.000	0.000	0.000	0.000
58	C	92	ALA	0	0.044	0.035	21.089	-0.013	-0.013	0.000	0.000	0.000	0.000
59	C	93	TYR	0	-0.060	-0.031	12.100	0.233	0.233	0.000	0.000	0.000	0.000
60	C	94	ALA	0	0.027	-0.001	17.268	0.120	0.120	0.000	0.000	0.000	0.000
61	C	95	ARG	1	0.876	0.920	18.179	-1.448	-1.448	0.000	0.000	0.000	0.000
62	C	96	THR	0	0.003	-0.004	19.675	-0.108	-0.108	0.000	0.000	0.000	0.000
63	C	97	PHE	0	0.054	0.027	14.650	0.036	0.036	0.000	0.000	0.000	0.000
64	C	98	PHE	0	-0.019	-0.026	17.334	-0.007	-0.007	0.000	0.000	0.000	0.000
65	C	99	ASP	-1	-0.862	-0.934	20.922	1.401	1.401	0.000	0.000	0.000	0.000
66	C	100	ASP	-1	-0.828	-0.886	19.409	1.866	1.866	0.000	0.000	0.000	0.000
67	C	101	GLN	0	-0.098	-0.068	17.504	-0.110	-0.110	0.000	0.000	0.000	0.000
68	C	102	ILE	0	-0.068	-0.028	21.323	-0.147	-0.147	0.000	0.000	0.000	0.000
69	C	103	ALA	0	-0.008	-0.004	24.445	-0.120	-0.120	0.000	0.000	0.000	0.000
70	C	104	ALA	0	0.040	0.018	22.113	-0.122	-0.122	0.000	0.000	0.000	0.000
71	C	105	SER	0	0.013	0.009	24.098	-0.135	-0.135	0.000	0.000	0.000	0.000
72	C	106	LYS	1	0.822	0.893	25.778	-1.155	-1.155	0.000	0.000	0.000	0.000
73	C	107	GLN	0	-0.007	0.003	25.679	-0.100	-0.100	0.000	0.000	0.000	0.000
74	C	108	LEU	0	0.062	0.028	25.165	-0.078	-0.078	0.000	0.000	0.000	0.000
75	C	109	GLN	0	0.026	-0.002	28.241	-0.130	-0.130	0.000	0.000	0.000	0.000
76	C	110	ASN	0	-0.054	-0.043	31.091	-0.110	-0.110	0.000	0.000	0.000	0.000
77	C	111	ALA	0	0.029	0.028	30.450	-0.059	-0.059	0.000	0.000	0.000	0.000
78	C	112	LEU	0	0.033	0.040	29.786	-0.055	-0.055	0.000	0.000	0.000	0.000
79	C	113	PHE	0	0.002	-0.012	33.473	-0.056	-0.056	0.000	0.000	0.000	0.000
80	C	114	ALA	0	-0.078	-0.036	35.724	-0.043	-0.043	0.000	0.000	0.000	0.000
81	C	115	THR	0	0.030	0.004	34.541	-0.045	-0.045	0.000	0.000	0.000	0.000
82	C	116	TRP	0	-0.010	-0.006	33.843	-0.019	-0.019	0.000	0.000	0.000	0.000
83	C	117	ARG	1	0.872	0.941	38.238	-0.552	-0.552	0.000	0.000	0.000	0.000
84	C	118	ALA	0	-0.027	0.002	40.353	-0.024	-0.024	0.000	0.000	0.000	0.000
85	C	119	THR	0	-0.044	-0.026	39.898	-0.019	-0.019	0.000	0.000	0.000	0.000
86	C	120	HIS	0	0.011	0.009	40.702	-0.025	-0.025	0.000	0.000	0.000	0.000
87	C	121	GLY	0	-0.017	-0.012	40.089	0.024	0.024	0.000	0.000	0.000	0.000
88	C	122	PRO	0	-0.004	0.005	36.117	-0.022	-0.022	0.000	0.000	0.000	0.000
89	C	123	GLU	-1	-0.924	-0.962	38.043	0.412	0.412	0.000	0.000	0.000	0.000
90	C	124	GLY	0	0.017	0.012	38.603	0.026	0.026	0.000	0.000	0.000	0.000
91	C	125	PRO	0	-0.046	-0.026	40.060	0.011	0.011	0.000	0.000	0.000	0.000
92	C	126	ALA	0	0.015	0.022	35.736	0.016	0.016	0.000	0.000	0.000	0.000
93	C	127	PRO	0	0.022	0.004	32.160	-0.012	-0.012	0.000	0.000	0.000	0.000
94	C	128	ASP	-1	-0.763	-0.867	34.662	0.796	0.796	0.000	0.000	0.000	0.000
95	C	129	LEU	0	-0.005	0.008	31.649	0.079	0.079	0.000	0.000	0.000	0.000
96	C	130	ALA	0	-0.031	-0.019	32.532	0.075	0.075	0.000	0.000	0.000	0.000
97	C	131	THR	0	-0.033	-0.051	33.429	0.048	0.048	0.000	0.000	0.000	0.000
98	C	132	SER	0	-0.021	0.005	31.494	0.046	0.046	0.000	0.000	0.000	0.000
99	C	133	THR	0	0.028	-0.005	28.740	0.088	0.088	0.000	0.000	0.000	0.000
100	C	134	ARG	1	0.835	0.908	27.741	-0.909	-0.909	0.000	0.000	0.000	0.000
101	C	135	PRO	0	0.048	0.022	27.152	0.130	0.130	0.000	0.000	0.000	0.000
102	C	136	GLN	0	-0.056	-0.027	24.920	0.066	0.066	0.000	0.000	0.000	0.000
103	C	137	LEU	0	0.008	0.003	23.244	0.178	0.178	0.000	0.000	0.000	0.000
104	C	138	ASP	-1	-0.809	-0.871	22.558	1.719	1.719	0.000	0.000	0.000	0.000
105	C	139	ARG	1	0.936	0.969	21.760	-1.411	-1.411	0.000	0.000	0.000	0.000
106	C	140	LEU	0	0.017	0.013	17.895	0.232	0.232	0.000	0.000	0.000	0.000
107	C	141	THR	0	0.005	0.006	17.586	0.387	0.387	0.000	0.000	0.000	0.000
108	C	142	GLN	0	-0.027	-0.007	16.675	0.031	0.031	0.000	0.000	0.000	0.000
109	C	143	SER	0	0.006	-0.005	14.158	0.328	0.328	0.000	0.000	0.000	0.000
110	C	144	LEU	0	0.027	0.015	12.841	0.875	0.875	0.000	0.000	0.000	0.000
111	C	145	ILE	0	-0.002	0.012	13.276	0.575	0.575	0.000	0.000	0.000	0.000
112	C	146	ALA	0	0.008	0.000	11.533	0.469	0.469	0.000	0.000	0.000	0.000
113	C	147	ALA	0	-0.037	-0.020	8.663	1.514	1.514	0.000	0.000	0.000	0.000
114	C	148	LEU	0	0.027	0.016	8.565	1.948	1.948	0.000	0.000	0.000	0.000
115	C	149	ALA	0	0.010	-0.001	10.409	0.120	0.120	0.000	0.000	0.000	0.000
117	C	151	VAL	0	0.016	0.010	6.077	2.741	2.741	0.000	0.000	0.000	0.000
118	C	152	ALA	0	-0.005	0.004	7.621	-1.564	-1.564	0.000	0.000	0.000	0.000
119	C	153	PRO	0	-0.038	-0.024	8.222	-0.941	-0.941	0.000	0.000	0.000	0.000
120	C	154	LEU	0	-0.019	-0.007	5.515	-0.791	-0.791	0.000	0.000	0.000	0.000
121	C	155	ARG	1	0.885	0.939	9.084	-3.886	-3.886	0.000	0.000	0.000	0.000
122	C	156	ASP	-1	-0.850	-0.930	11.943	1.630	1.630	0.000	0.000	0.000	0.000
123	C	157	ALA	0	-0.038	-0.003	10.808	-0.485	-0.485	0.000	0.000	0.000	0.000
124	C	158	PRO	0	-0.005	-0.025	12.810	0.108	0.108	0.000	0.000	0.000	0.000
125	C	159	ASP	-1	-0.812	-0.896	8.960	-1.662	-1.662	0.000	0.000	0.000	0.000
126	C	160	CYS	0	-0.023	0.045	9.905	0.993	0.993	0.000	0.000	0.000	0.000
127	C	161	PRO	0	0.077	0.033	10.960	0.324	0.324	0.000	0.000	0.000	0.000
128	C	162	SER	0	-0.066	-0.047	12.490	-0.213	-0.213	0.000	0.000	0.000	0.000
130	C	164	LEU	0	0.024	0.022	9.791	0.712	0.712	0.000	0.000	0.000	0.000
131	C	165	ALA	0	0.085	0.046	11.045	-0.036	-0.036	0.000	0.000	0.000	0.000
132	C	166	ARG	1	0.911	0.965	8.561	2.644	2.644	0.000	0.000	0.000	0.000
133	C	167	SER	0	0.003	-0.007	8.631	0.119	0.119	0.000	0.000	0.000	0.000
134	C	168	ILE	0	0.005	0.000	10.931	-0.035	-0.035	0.000	0.000	0.000	0.000
135	C	169	ALA	0	-0.005	0.004	14.312	-0.144	-0.144	0.000	0.000	0.000	0.000
136	C	170	ASN	0	-0.048	-0.019	12.542	-0.363	-0.363	0.000	0.000	0.000	0.000
137	C	171	TRP	0	0.058	0.016	13.433	0.073	0.073	0.000	0.000	0.000	0.000
138	C	172	LYS	1	0.904	0.963	15.268	-1.197	-1.197	0.000	0.000	0.000	0.000
139	C	173	THR	0	-0.052	-0.045	17.689	-0.132	-0.132	0.000	0.000	0.000	0.000
140	C	174	LEU	0	-0.041	-0.006	14.501	-0.088	-0.088	0.000	0.000	0.000	0.000
141	C	175	THR	0	-0.053	-0.041	17.958	-0.072	-0.072	0.000	0.000	0.000	0.000
142	C	176	ARG	1	0.877	0.940	20.591	-0.443	-0.443	0.000	0.000	0.000	0.000
143	C	177	TYR	-1	-0.891	-0.946	22.930	0.832	0.832	0.000	0.000	0.000	0.000
144	C	178	ASP	-1	-0.789	-0.906	24.790	0.590	0.590	0.000	0.000	0.000	0.000
145	C	179	SER	0	-0.013	-0.007	25.525	0.070	0.070	0.000	0.000	0.000	0.000
146	C	180	ALA	0	0.006	0.012	26.087	0.067	0.067	0.000	0.000	0.000	0.000
147	C	181	GLN	0	-0.004	-0.010	21.772	0.203	0.203	0.000	0.000	0.000	0.000
148	C	182	LYS	0	-0.032	-0.013	21.496	0.152	0.152	0.000	0.000	0.000	0.000
149	C	183	ASP	-1	-0.892	-0.943	21.508	0.881	0.881	0.000	0.000	0.000	0.000
150	C	184	ALA	0	-0.011	-0.003	22.854	0.104	0.104	0.000	0.000	0.000	0.000
151	C	185	LEU	0	-0.026	-0.025	16.146	0.155	0.155	0.000	0.000	0.000	0.000
152	C	186	GLY	0	0.015	0.013	18.070	0.227	0.227	0.000	0.000	0.000	0.000
153	C	187	THR	0	-0.016	-0.006	19.315	0.067	0.067	0.000	0.000	0.000	0.000
154	C	188	ALA	0	-0.033	-0.017	18.402	0.060	0.060	0.000	0.000	0.000	0.000
155	C	189	LEU	0	0.009	-0.005	13.055	0.459	0.459	0.000	0.000	0.000	0.000
156	C	190	SER	0	-0.014	0.007	15.865	0.101	0.101	0.000	0.000	0.000	0.000
157	C	191	HIS	1	0.839	0.900	17.643	-1.950	-1.950	0.000	0.000	0.000	0.000
158	C	192	VAL	0	0.009	0.022	11.041	0.208	0.208	0.000	0.000	0.000	0.000
159	C	194	ALA	0	0.025	0.013	13.854	-0.237	-0.237	0.000	0.000	0.000	0.000
160	C	195	ALA	0	-0.051	-0.027	16.472	-0.182	-0.182	0.000	0.000	0.000	0.000
161	C	196	GLY	0	0.004	0.010	17.866	-0.206	-0.206	0.000	0.000	0.000	0.000
162	C	197	GLY	-1	-0.900	-0.961	15.184	1.808	1.808	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:35:ASP)