FMO DATABASE

FMODB ID: 6NR1Z

Calculation Name: 5FUG-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FUG

Chain ID: C

ChEMBL ID:

UniProt ID: P0C0S5

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-202517.545104
FMO2-HF: Nuclear repulsion	179692.419972
FMO2-HF: Total energy	-22825.125132
FMO2-MP2: Total energy	-22891.728549

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(C:9:PRO)

Summations of interaction energy for fragment #1(C:9: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.
0.105	1.669	-0.017	-0.694	-0.853	0.003

Interaction energy analysis for fragmet #1(C:9:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.075 / q_NPA : 0.018

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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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	11	LYS	1	1.043	1.012	3.858	0.185	1.749	-0.017	-0.694	-0.853	0.003
4	C	12	THR	0	0.042	0.019	6.056	0.328	0.328	0.000	0.000	0.000	0.000
5	C	13	ALA	0	-0.062	-0.034	5.352	0.360	0.360	0.000	0.000	0.000	0.000
6	C	14	GLY	0	0.044	0.017	7.204	-0.125	-0.125	0.000	0.000	0.000	0.000
7	C	15	ASN	0	-0.050	-0.030	10.239	-0.035	-0.035	0.000	0.000	0.000	0.000
8	C	16	ARG	1	0.998	1.000	12.182	-0.029	-0.029	0.000	0.000	0.000	0.000
9	C	17	LEU	0	-0.007	0.010	12.265	0.019	0.019	0.000	0.000	0.000	0.000
10	C	18	SER	0	0.020	-0.004	14.783	0.012	0.012	0.000	0.000	0.000	0.000
11	C	19	GLY	0	0.065	0.045	16.471	0.004	0.004	0.000	0.000	0.000	0.000
12	C	20	LEU	0	-0.065	-0.037	17.433	0.012	0.012	0.000	0.000	0.000	0.000
13	C	21	LEU	0	-0.023	-0.010	16.703	0.012	0.012	0.000	0.000	0.000	0.000
14	C	22	GLU	-1	-0.882	-0.935	20.331	-0.033	-0.033	0.000	0.000	0.000	0.000
15	C	23	ALA	0	-0.066	-0.031	22.685	0.000	0.000	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-1.012	-1.008	22.806	0.101	0.101	0.000	0.000	0.000	0.000
17	C	25	GLU	-1	-0.982	-0.991	25.431	0.025	0.025	0.000	0.000	0.000	0.000
18	C	26	GLU	-1	-1.025	-1.010	27.840	0.009	0.009	0.000	0.000	0.000	0.000
19	C	27	ASP	-1	-0.830	-0.921	28.375	-0.030	-0.030	0.000	0.000	0.000	0.000
20	C	28	GLU	-1	-0.917	-0.973	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	29	PHE	0	-0.017	0.016	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	30	TYR	0	-0.001	0.020	27.988	-0.005	-0.005	0.000	0.000	0.000	0.000
23	C	31	GLN	0	-0.001	0.012	33.560	0.000	0.000	0.000	0.000	0.000	0.000
24	C	32	THR	0	-0.062	-0.038	36.691	0.000	0.000	0.000	0.000	0.000	0.000
25	C	33	THR	0	-0.063	-0.058	35.534	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	34	TYR	0	-0.078	-0.055	35.495	0.000	0.000	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.007	0.013	39.749	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	36	GLY	0	0.012	0.029	37.946	0.002	0.002	0.000	0.000	0.000	0.000
29	C	37	PHE	0	-0.055	-0.040	32.961	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	38	THR	0	-0.065	-0.041	34.458	0.001	0.001	0.000	0.000	0.000	0.000
31	C	39	GLU	-1	-0.939	-0.954	35.669	-0.028	-0.028	0.000	0.000	0.000	0.000
32	C	40	GLU	-1	-0.944	-0.975	38.466	-0.019	-0.019	0.000	0.000	0.000	0.000
33	C	41	SER	0	-0.099	-0.071	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	42	GLY	0	-0.057	-0.030	44.869	0.000	0.000	0.000	0.000	0.000	0.000
35	C	43	ASP	-1	-0.899	-0.916	40.683	-0.034	-0.034	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.972	-0.999	43.323	-0.028	-0.028	0.000	0.000	0.000	0.000
37	C	45	GLU	-1	-0.950	-0.972	41.931	-0.046	-0.046	0.000	0.000	0.000	0.000
38	C	46	TYR	0	-0.037	-0.023	41.794	0.000	0.000	0.000	0.000	0.000	0.000
39	C	47	GLN	0	-0.036	-0.017	43.404	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	48	GLY	0	0.030	0.002	44.881	0.001	0.001	0.000	0.000	0.000	0.000
41	C	49	ASP	-1	-0.926	-0.948	41.174	-0.068	-0.068	0.000	0.000	0.000	0.000
42	C	50	GLN	0	-0.119	-0.058	43.605	0.001	0.001	0.000	0.000	0.000	0.000
43	C	51	SER	0	-0.048	-0.054	46.739	0.004	0.004	0.000	0.000	0.000	0.000
44	C	52	ASP	-1	-0.873	-0.905	48.611	-0.048	-0.048	0.000	0.000	0.000	0.000
45	C	53	THR	0	-0.131	-0.078	45.698	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	54	GLU	-1	-0.989	-0.992	48.318	-0.044	-0.044	0.000	0.000	0.000	0.000
47	C	55	ASP	-1	-0.921	-0.955	47.565	-0.060	-0.060	0.000	0.000	0.000	0.000
48	C	56	GLU	-1	-1.005	-0.995	49.742	-0.041	-0.041	0.000	0.000	0.000	0.000
49	C	57	VAL	0	-0.038	-0.021	50.429	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	58	ASP	-1	-0.906	-0.939	52.752	-0.043	-0.043	0.000	0.000	0.000	0.000
51	C	59	SER	0	-0.078	-0.072	54.630	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	60	ASP	-1	-0.999	-1.001	54.480	-0.046	-0.046	0.000	0.000	0.000	0.000
53	C	61	PHE	0	0.007	0.014	46.297	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	62	ASP	-1	-0.937	-0.964	50.115	-0.063	-0.063	0.000	0.000	0.000	0.000
55	C	63	ILE	0	-0.068	-0.031	51.189	0.002	0.002	0.000	0.000	0.000	0.000
56	C	64	ASP	-1	-0.983	-0.996	51.786	-0.056	-0.056	0.000	0.000	0.000	0.000
57	C	65	GLU	-1	-1.031	-1.008	46.279	-0.068	-0.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:PRO)