FMO DATABASE

FMODB ID: XV11P

Calculation Name: 3G21-A-Xray13

Preferred Name:

Target Type:

Ligand Name: nitrate ion

ligand 3-letter code: NO3

PDB ID: 3G21

Chain ID: A

ChEMBL ID:

UniProt ID: P03322

Base Structure: X-ray

Registration Date: 2017-11-21

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	78
LigandCharge	NO3=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-479842.40439
FMO2-HF: Nuclear repulsion	449997.954248
FMO2-HF: Total energy	-29844.450142
FMO2-MP2: Total energy	-29931.900946

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:150:ALA)

Summations of interaction energy for fragment #1(A:150:ALA)

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.
-61.553	-59.224	4.107	-2.807	-3.627	-0.024

Interaction energy analysis for fragmet #1(A:150:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.921

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	152	PRO	0	0.074	0.036	3.804	-4.734	-3.378	-0.017	-0.629	-0.709	-0.001
4	A	153	TRP	0	0.094	0.027	5.529	6.062	6.062	0.000	0.000	0.000	0.000
5	A	154	ALA	0	-0.004	0.007	7.088	3.187	3.187	0.000	0.000	0.000	0.000
6	A	155	ASP	-1	-0.917	-0.968	9.738	-25.279	-25.279	0.000	0.000	0.000	0.000
7	A	156	ILE	0	-0.132	-0.052	6.544	1.176	1.176	0.000	0.000	0.000	0.000
8	A	157	MET	0	-0.040	-0.034	10.945	1.123	1.123	0.000	0.000	0.000	0.000
9	A	158	GLN	0	0.005	0.001	14.476	-0.498	-0.498	0.000	0.000	0.000	0.000
10	A	159	GLY	0	0.036	0.043	16.397	0.797	0.797	0.000	0.000	0.000	0.000
11	A	160	PRO	0	0.006	-0.010	18.247	0.218	0.218	0.000	0.000	0.000	0.000
12	A	161	SER	0	-0.003	-0.012	19.842	0.451	0.451	0.000	0.000	0.000	0.000
13	A	162	GLU	-1	-0.784	-0.866	13.727	-20.842	-20.842	0.000	0.000	0.000	0.000
14	A	163	SER	0	0.053	0.041	18.363	0.502	0.502	0.000	0.000	0.000	0.000
15	A	164	PHE	0	0.077	0.023	17.306	-0.917	-0.917	0.000	0.000	0.000	0.000
16	A	165	VAL	0	0.060	0.013	16.167	-0.917	-0.917	0.000	0.000	0.000	0.000
17	A	166	ASP	-1	-0.948	-0.960	13.958	-21.765	-21.765	0.000	0.000	0.000	0.000
18	A	167	PHE	0	0.017	0.012	12.520	-1.813	-1.813	0.000	0.000	0.000	0.000
19	A	168	ALA	0	-0.004	-0.005	11.567	-1.833	-1.833	0.000	0.000	0.000	0.000
20	A	169	ASN	0	0.006	-0.005	10.989	-1.480	-1.480	0.000	0.000	0.000	0.000
21	A	170	ARG	1	0.791	0.892	8.213	21.994	21.994	0.000	0.000	0.000	0.000
22	A	171	LEU	0	-0.007	-0.008	6.690	-4.661	-4.661	0.000	0.000	0.000	0.000
23	A	172	ILE	0	0.037	0.017	7.063	-2.938	-2.938	0.000	0.000	0.000	0.000
24	A	173	LYS	1	0.952	0.980	4.421	35.520	35.620	-0.001	-0.010	-0.089	0.000
25	A	174	ALA	0	-0.069	-0.034	2.388	-8.136	-7.410	0.573	-0.491	-0.808	-0.004
26	A	175	VAL	0	0.018	0.005	3.451	-5.063	-4.638	0.019	-0.095	-0.349	-0.002
27	A	176	GLU	-1	-0.961	-0.978	5.896	-27.235	-27.235	0.000	0.000	0.000	0.000
28	A	177	GLY	0	-0.088	-0.038	2.171	-0.043	-0.542	3.237	-1.836	-0.902	-0.008
29	A	178	SER	0	-0.119	-0.069	3.076	-8.144	-7.980	0.297	0.264	-0.724	-0.009
30	A	179	ASP	-1	-0.878	-0.929	4.447	-29.718	-29.661	-0.001	-0.010	-0.046	0.000
31	A	180	LEU	0	-0.039	-0.019	7.795	4.258	4.258	0.000	0.000	0.000	0.000
32	A	181	PRO	0	0.022	0.005	9.951	-0.326	-0.326	0.000	0.000	0.000	0.000
33	A	182	PRO	0	0.042	0.006	12.398	-0.160	-0.160	0.000	0.000	0.000	0.000
34	A	183	SER	0	-0.036	-0.024	13.356	-0.249	-0.249	0.000	0.000	0.000	0.000
35	A	184	ALA	0	0.021	0.015	13.009	0.842	0.842	0.000	0.000	0.000	0.000
36	A	185	ARG	1	0.978	0.997	8.894	27.226	27.226	0.000	0.000	0.000	0.000
37	A	186	ALA	0	0.041	0.027	12.212	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	187	PRO	0	0.011	-0.005	14.922	0.209	0.209	0.000	0.000	0.000	0.000
39	A	188	VAL	0	0.054	0.040	11.015	0.360	0.360	0.000	0.000	0.000	0.000
40	A	189	ILE	0	0.007	0.002	10.383	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	190	ILE	0	-0.015	-0.004	13.150	0.450	0.450	0.000	0.000	0.000	0.000
42	A	191	ASP	-1	-0.893	-0.949	16.416	-14.860	-14.860	0.000	0.000	0.000	0.000
43	A	192	CYS	0	-0.036	-0.025	12.893	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	193	PHE	0	-0.022	-0.019	13.561	0.273	0.273	0.000	0.000	0.000	0.000
45	A	194	ARG	1	0.919	0.971	16.716	14.206	14.206	0.000	0.000	0.000	0.000
46	A	195	GLN	0	-0.018	-0.010	17.631	0.672	0.672	0.000	0.000	0.000	0.000
47	A	196	LYS	1	0.876	0.953	13.487	20.901	20.901	0.000	0.000	0.000	0.000
48	A	197	SER	0	0.023	0.015	16.841	-0.286	-0.286	0.000	0.000	0.000	0.000
49	A	198	GLN	0	0.002	-0.005	18.494	0.878	0.878	0.000	0.000	0.000	0.000
50	A	199	PRO	0	0.033	0.011	21.510	0.154	0.154	0.000	0.000	0.000	0.000
51	A	200	ASP	-1	-0.849	-0.927	24.665	-11.810	-11.810	0.000	0.000	0.000	0.000
52	A	201	ILE	0	0.013	0.006	20.603	0.185	0.185	0.000	0.000	0.000	0.000
53	A	202	GLN	0	-0.067	-0.037	21.269	0.504	0.504	0.000	0.000	0.000	0.000
54	A	203	GLN	0	-0.095	-0.060	23.431	0.246	0.246	0.000	0.000	0.000	0.000
55	A	204	LEU	0	0.035	0.030	25.275	0.313	0.313	0.000	0.000	0.000	0.000
56	A	205	ILE	0	0.029	0.016	20.188	0.201	0.201	0.000	0.000	0.000	0.000
57	A	206	ARG	1	0.879	0.948	24.498	10.717	10.717	0.000	0.000	0.000	0.000
58	A	207	THR	0	-0.066	-0.036	26.929	0.370	0.370	0.000	0.000	0.000	0.000
59	A	208	ALA	0	-0.007	0.015	26.090	0.293	0.293	0.000	0.000	0.000	0.000
60	A	209	PRO	0	-0.014	0.001	28.040	0.126	0.126	0.000	0.000	0.000	0.000
61	A	210	SER	0	0.027	-0.001	28.104	-0.294	-0.294	0.000	0.000	0.000	0.000
62	A	211	THR	0	-0.036	-0.032	28.225	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	212	LEU	0	-0.028	0.015	24.658	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	213	THR	0	-0.027	-0.020	23.198	-0.288	-0.288	0.000	0.000	0.000	0.000
65	A	214	THR	0	0.012	0.013	19.369	-0.822	-0.822	0.000	0.000	0.000	0.000
66	A	215	PRO	0	0.033	-0.007	15.044	0.277	0.277	0.000	0.000	0.000	0.000
67	A	216	GLY	0	0.043	0.022	17.363	0.060	0.060	0.000	0.000	0.000	0.000
68	A	217	GLU	-1	-0.823	-0.916	18.984	-11.707	-11.707	0.000	0.000	0.000	0.000
69	A	218	ILE	0	-0.006	-0.003	19.558	0.415	0.415	0.000	0.000	0.000	0.000
70	A	219	ILE	0	-0.009	-0.008	15.311	0.179	0.179	0.000	0.000	0.000	0.000
71	A	220	LYS	1	0.911	0.952	19.813	12.512	12.512	0.000	0.000	0.000	0.000
72	A	221	TYR	0	-0.043	-0.013	23.099	0.539	0.539	0.000	0.000	0.000	0.000
73	A	222	VAL	0	0.013	-0.005	21.484	0.417	0.417	0.000	0.000	0.000	0.000
74	A	223	LEU	0	-0.025	-0.019	20.123	0.172	0.172	0.000	0.000	0.000	0.000
75	A	224	ASP	-1	-0.944	-0.973	23.954	-10.843	-10.843	0.000	0.000	0.000	0.000
76	A	225	ARG	1	0.785	0.900	26.902	10.735	10.735	0.000	0.000	0.000	0.000
77	A	226	GLN	-1	-0.997	-0.977	24.925	-10.041	-10.041	0.000	0.000	0.000	0.000
78	A	1	NO3	-1	-0.918	-0.960	21.905	-13.026	-13.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:150:ALA)