FMO DATABASE

FMODB ID: Z6G4N

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	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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-202478.250435
FMO2-HF: Nuclear repulsion	179652.799931
FMO2-HF: Total energy	-22825.450504
FMO2-MP2: Total energy	-22892.038211

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.
-0.721	0.729	-0.018	-0.629	-0.804	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 : 0.062 / q_NPA : 0.006

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	1.049	1.014	3.858	-0.432	1.018	-0.018	-0.629	-0.804	0.003
4	C	12	THR	0	0.039	0.021	6.050	0.293	0.293	0.000	0.000	0.000	0.000
5	C	13	ALA	0	-0.054	-0.024	5.356	0.281	0.281	0.000	0.000	0.000	0.000
6	C	14	GLY	0	0.055	0.021	7.227	-0.155	-0.155	0.000	0.000	0.000	0.000
7	C	15	ASN	0	-0.056	-0.039	10.270	-0.052	-0.052	0.000	0.000	0.000	0.000
8	C	16	ARG	1	0.993	0.999	12.217	-0.098	-0.098	0.000	0.000	0.000	0.000
9	C	17	LEU	0	-0.010	0.008	12.481	0.013	0.013	0.000	0.000	0.000	0.000
10	C	18	SER	0	0.038	0.008	14.811	-0.010	-0.010	0.000	0.000	0.000	0.000
11	C	19	GLY	0	0.041	0.033	16.487	0.000	0.000	0.000	0.000	0.000	0.000
12	C	20	LEU	0	-0.057	-0.035	16.989	0.012	0.012	0.000	0.000	0.000	0.000
13	C	21	LEU	0	-0.018	-0.007	16.399	0.008	0.008	0.000	0.000	0.000	0.000
14	C	22	GLU	-1	-0.891	-0.942	20.351	-0.051	-0.051	0.000	0.000	0.000	0.000
15	C	23	ALA	0	-0.073	-0.033	22.597	0.000	0.000	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.996	-0.997	22.637	0.084	0.084	0.000	0.000	0.000	0.000
17	C	25	GLU	-1	-0.979	-0.979	25.189	0.002	0.002	0.000	0.000	0.000	0.000
18	C	26	GLU	-1	-1.015	-1.026	27.573	0.006	0.006	0.000	0.000	0.000	0.000
19	C	27	ASP	-1	-0.796	-0.898	28.993	-0.035	-0.035	0.000	0.000	0.000	0.000
20	C	28	GLU	-1	-0.933	-0.979	31.083	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	29	PHE	0	-0.022	0.018	31.906	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	30	TYR	0	-0.011	0.000	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	31	GLN	0	-0.024	0.001	33.648	0.002	0.002	0.000	0.000	0.000	0.000
24	C	32	THR	0	-0.059	-0.047	36.839	0.000	0.000	0.000	0.000	0.000	0.000
25	C	33	THR	0	-0.065	-0.037	35.640	-0.001	-0.001	0.000	0.000	0.000	0.000
26	C	34	TYR	0	-0.081	-0.060	35.568	0.001	0.001	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.009	0.014	39.873	0.000	0.000	0.000	0.000	0.000	0.000
28	C	36	GLY	0	0.018	0.033	38.082	0.003	0.003	0.000	0.000	0.000	0.000
29	C	37	PHE	0	-0.062	-0.041	32.553	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	38	THR	0	-0.052	-0.032	34.582	0.001	0.001	0.000	0.000	0.000	0.000
31	C	39	GLU	-1	-0.950	-0.962	35.795	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	40	GLU	-1	-0.941	-0.971	38.578	-0.011	-0.011	0.000	0.000	0.000	0.000
33	C	41	SER	0	-0.088	-0.066	42.342	0.000	0.000	0.000	0.000	0.000	0.000
34	C	42	GLY	0	-0.055	-0.031	44.975	0.000	0.000	0.000	0.000	0.000	0.000
35	C	43	ASP	-1	-0.917	-0.931	40.901	-0.024	-0.024	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.955	-0.987	43.406	-0.017	-0.017	0.000	0.000	0.000	0.000
37	C	45	GLU	-1	-0.929	-0.950	41.920	-0.030	-0.030	0.000	0.000	0.000	0.000
38	C	46	TYR	0	-0.029	-0.023	41.812	0.000	0.000	0.000	0.000	0.000	0.000
39	C	47	GLN	0	-0.080	-0.047	43.454	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	48	GLY	0	0.032	0.004	44.908	0.000	0.000	0.000	0.000	0.000	0.000
41	C	49	ASP	-1	-0.925	-0.947	41.147	-0.051	-0.051	0.000	0.000	0.000	0.000
42	C	50	GLN	0	-0.118	-0.057	43.608	0.000	0.000	0.000	0.000	0.000	0.000
43	C	51	SER	0	-0.054	-0.059	46.676	0.003	0.003	0.000	0.000	0.000	0.000
44	C	52	ASP	-1	-0.864	-0.900	48.573	-0.039	-0.039	0.000	0.000	0.000	0.000
45	C	53	THR	0	-0.130	-0.076	45.694	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	54	GLU	-1	-0.988	-0.993	48.338	-0.037	-0.037	0.000	0.000	0.000	0.000
47	C	55	ASP	-1	-0.921	-0.955	48.047	-0.053	-0.053	0.000	0.000	0.000	0.000
48	C	56	GLU	-1	-1.007	-0.998	49.767	-0.036	-0.036	0.000	0.000	0.000	0.000
49	C	57	VAL	0	-0.039	-0.020	50.367	-0.002	-0.002	0.000	0.000	0.000	0.000
50	C	58	ASP	-1	-0.914	-0.941	52.777	-0.040	-0.040	0.000	0.000	0.000	0.000
51	C	59	SER	0	-0.078	-0.069	54.653	0.000	0.000	0.000	0.000	0.000	0.000
52	C	60	ASP	-1	-0.990	-1.004	55.120	-0.044	-0.044	0.000	0.000	0.000	0.000
53	C	61	PHE	0	0.002	0.015	46.483	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	62	ASP	-1	-0.942	-0.966	50.336	-0.057	-0.057	0.000	0.000	0.000	0.000
55	C	63	ILE	0	-0.076	-0.031	51.252	0.002	0.002	0.000	0.000	0.000	0.000
56	C	64	ASP	-1	-0.992	-1.000	51.794	-0.055	-0.055	0.000	0.000	0.000	0.000
57	C	65	GLU	-1	-1.010	-1.000	46.400	-0.066	-0.066	0.000	0.000	0.000	0.000

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