FMO DATABASE

FMODB ID: YQ252

Calculation Name: 2NN4-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN4

Chain ID: A

ChEMBL ID:

UniProt ID: P54494

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-399291.123997
FMO2-HF: Nuclear repulsion	372539.569734
FMO2-HF: Total energy	-26751.554263
FMO2-MP2: Total energy	-26829.033797

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
1.614	2.239	7.395	-3.83	-4.19	-0.031

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.015

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	2	ASN	0	-0.034	-0.001	3.836	1.087	1.805	-0.005	-0.360	-0.353	0.000
4	A	3	THR	0	-0.023	-0.010	5.175	0.399	0.399	0.000	0.000	0.000	0.000
5	A	4	PHE	0	0.109	0.038	4.357	0.255	0.354	0.000	-0.014	-0.085	0.000
6	A	5	TYR	0	0.013	0.009	5.815	0.397	0.397	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.796	-0.898	2.949	-0.951	-0.720	0.428	-0.254	-0.404	-0.001
8	A	7	VAL	0	0.018	-0.009	2.328	0.089	1.067	4.771	-3.568	-2.181	-0.022
9	A	8	GLN	0	0.010	0.009	2.907	0.670	-1.159	0.185	1.651	-0.007	-0.002
10	A	9	GLN	0	-0.038	-0.016	4.791	-0.315	-0.338	0.000	-0.007	0.030	0.000
11	A	10	LEU	0	-0.020	-0.002	2.368	-0.491	-0.431	1.962	-1.109	-0.913	-0.005
12	A	11	LEU	0	0.070	0.013	4.422	-0.517	-0.549	0.000	-0.026	0.058	0.000
13	A	12	LYS	1	0.934	0.997	7.520	-0.589	-0.589	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.101	-0.041	7.693	-0.223	-0.223	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.049	-0.038	7.996	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.001	0.011	11.528	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	16	HIS	0	-0.022	-0.008	11.210	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	ILE	0	-0.070	-0.031	11.173	0.103	0.103	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.018	-0.009	12.550	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	19	TYR	0	-0.027	-0.024	13.966	0.021	0.021	0.000	0.000	0.000	0.000
21	A	20	PHE	0	-0.039	-0.030	16.453	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	21	GLY	0	-0.028	0.001	18.319	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.865	-0.929	18.358	0.177	0.177	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.890	0.944	12.076	-0.296	-0.296	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.916	-0.959	14.320	0.230	0.230	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.051	0.020	15.800	0.028	0.028	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.874	-0.942	12.880	0.370	0.370	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.040	-0.030	10.468	0.109	0.109	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.933	-0.965	11.815	0.299	0.299	0.000	0.000	0.000	0.000
30	A	29	PHE	0	0.044	0.034	13.234	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	MET	0	-0.055	-0.038	7.205	0.021	0.021	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.030	-0.020	9.464	0.095	0.095	0.000	0.000	0.000	0.000
33	A	32	ASP	-1	-0.914	-0.941	10.983	0.269	0.269	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.875	-0.945	10.768	0.383	0.383	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.051	-0.030	5.274	0.024	0.024	0.000	0.000	0.000	0.000
36	A	35	LYS	1	0.931	0.967	9.181	-0.313	-0.313	0.000	0.000	0.000	0.000
37	A	36	GLU	-1	-0.852	-0.925	12.253	0.156	0.156	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.001	0.004	8.651	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	38	TYR	0	-0.040	-0.027	10.577	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.074	-0.032	12.149	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.094	-0.052	15.037	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	41	HIS	0	-0.038	-0.019	14.760	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	42	MET	0	-0.042	-0.014	12.477	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.041	-0.006	7.234	0.020	0.020	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.902	-0.947	9.582	-0.259	-0.259	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.948	0.967	9.175	0.117	0.117	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.913	-0.968	9.692	-0.197	-0.197	0.000	0.000	0.000	0.000
48	A	47	GLN	0	0.040	0.016	5.056	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.036	0.026	4.895	0.021	0.047	0.000	-0.003	-0.023	0.000
50	A	49	ALA	0	-0.009	-0.003	7.138	0.110	0.110	0.000	0.000	0.000	0.000
51	A	50	ARG	1	0.827	0.900	4.928	1.151	1.151	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.015	0.008	3.046	-0.150	0.129	0.053	-0.114	-0.218	-0.001
53	A	52	ALA	0	0.065	0.025	4.232	0.068	0.131	0.001	-0.012	-0.052	0.000
54	A	53	ALA	0	-0.025	-0.011	7.919	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.055	-0.022	4.355	-0.114	-0.059	0.000	-0.014	-0.042	0.000
56	A	55	LEU	0	0.024	0.007	6.362	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	56	ARG	1	0.934	0.970	8.379	-0.263	-0.263	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.923	0.974	10.038	0.020	0.020	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.906	-0.971	9.107	0.224	0.224	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.045	0.017	11.210	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.976	-0.976	13.876	0.061	0.061	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.097	-0.061	12.295	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	62	THR	0	-0.048	-0.012	14.107	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	NME	0	-0.007	0.015	16.875	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )