FMO DATABASE

FMODB ID: R9K78

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-202335.836374
FMO2-HF: Nuclear repulsion	179510.159778
FMO2-HF: Total energy	-22825.676597
FMO2-MP2: Total energy	-22892.227743

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.
-0.929	0.542	-0.014	-0.624	-0.834	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 : 0.041 / q_NPA : 0.000

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	1.030	1.015	3.863	-0.718	0.753	-0.014	-0.624	-0.834	0.003
4	C	12	THR	0	0.033	0.018	6.319	0.279	0.279	0.000	0.000	0.000	0.000
5	C	13	ALA	0	-0.043	-0.020	5.126	0.239	0.239	0.000	0.000	0.000	0.000
6	C	14	GLY	0	0.063	0.023	7.091	-0.189	-0.189	0.000	0.000	0.000	0.000
7	C	15	ASN	0	-0.071	-0.049	10.236	-0.069	-0.069	0.000	0.000	0.000	0.000
8	C	16	ARG	1	1.012	1.006	12.196	-0.171	-0.171	0.000	0.000	0.000	0.000
9	C	17	LEU	0	-0.007	0.015	12.665	0.000	0.000	0.000	0.000	0.000	0.000
10	C	18	SER	0	0.027	0.001	14.840	-0.015	-0.015	0.000	0.000	0.000	0.000
11	C	19	GLY	0	0.033	0.032	16.627	-0.011	-0.011	0.000	0.000	0.000	0.000
12	C	20	LEU	0	-0.078	-0.052	17.034	0.010	0.010	0.000	0.000	0.000	0.000
13	C	21	LEU	0	0.015	0.001	16.854	0.002	0.002	0.000	0.000	0.000	0.000
14	C	22	GLU	-1	-0.900	-0.940	20.631	-0.029	-0.029	0.000	0.000	0.000	0.000
15	C	23	ALA	0	-0.071	-0.035	22.792	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.997	-1.000	22.416	0.092	0.092	0.000	0.000	0.000	0.000
17	C	25	GLU	-1	-0.992	-0.992	25.258	0.011	0.011	0.000	0.000	0.000	0.000
18	C	26	GLU	-1	-1.019	-1.007	27.606	0.022	0.022	0.000	0.000	0.000	0.000
19	C	27	ASP	-1	-0.797	-0.899	29.068	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	28	GLU	-1	-0.917	-0.958	31.098	0.003	0.003	0.000	0.000	0.000	0.000
21	C	29	PHE	0	-0.043	-0.001	31.624	-0.002	-0.002	0.000	0.000	0.000	0.000
22	C	30	TYR	0	0.003	-0.004	27.873	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	31	GLN	0	-0.034	-0.013	33.489	0.002	0.002	0.000	0.000	0.000	0.000
24	C	32	THR	0	-0.064	-0.038	36.536	0.000	0.000	0.000	0.000	0.000	0.000
25	C	33	THR	0	-0.042	-0.028	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	34	TYR	0	-0.080	-0.063	35.487	0.000	0.000	0.000	0.000	0.000	0.000
27	C	35	GLY	0	0.004	0.015	40.012	0.000	0.000	0.000	0.000	0.000	0.000
28	C	36	GLY	0	0.015	0.031	37.978	0.003	0.003	0.000	0.000	0.000	0.000
29	C	37	PHE	0	-0.058	-0.035	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	38	THR	0	-0.053	-0.034	34.544	0.002	0.002	0.000	0.000	0.000	0.000
31	C	39	GLU	-1	-0.930	-0.959	35.479	0.010	0.010	0.000	0.000	0.000	0.000
32	C	40	GLU	-1	-0.911	-0.956	38.675	0.002	0.002	0.000	0.000	0.000	0.000
33	C	41	SER	0	-0.075	-0.050	42.490	0.000	0.000	0.000	0.000	0.000	0.000
34	C	42	GLY	0	-0.076	-0.055	44.761	0.000	0.000	0.000	0.000	0.000	0.000
35	C	43	ASP	-1	-0.947	-0.952	40.813	-0.008	-0.008	0.000	0.000	0.000	0.000
36	C	44	ASP	-1	-0.940	-0.966	43.592	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	45	GLU	-1	-0.946	-0.959	42.427	-0.011	-0.011	0.000	0.000	0.000	0.000
38	C	46	TYR	0	-0.006	-0.013	42.089	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	47	GLN	0	-0.106	-0.058	43.981	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	48	GLY	0	0.035	0.009	45.214	0.000	0.000	0.000	0.000	0.000	0.000
41	C	49	ASP	-1	-0.927	-0.944	41.622	-0.031	-0.031	0.000	0.000	0.000	0.000
42	C	50	GLN	0	-0.117	-0.065	44.116	0.000	0.000	0.000	0.000	0.000	0.000
43	C	51	SER	0	-0.054	-0.052	47.182	0.003	0.003	0.000	0.000	0.000	0.000
44	C	52	ASP	-1	-0.855	-0.902	49.153	-0.025	-0.025	0.000	0.000	0.000	0.000
45	C	53	THR	0	-0.148	-0.080	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	54	GLU	-1	-0.970	-0.976	48.639	-0.026	-0.026	0.000	0.000	0.000	0.000
47	C	55	ASP	-1	-0.923	-0.971	48.576	-0.038	-0.038	0.000	0.000	0.000	0.000
48	C	56	GLU	-1	-1.030	-1.008	50.390	-0.025	-0.025	0.000	0.000	0.000	0.000
49	C	57	VAL	0	-0.026	-0.011	50.503	-0.001	-0.001	0.000	0.000	0.000	0.000
50	C	58	ASP	-1	-0.920	-0.953	52.952	-0.030	-0.030	0.000	0.000	0.000	0.000
51	C	59	SER	0	-0.122	-0.091	55.104	0.000	0.000	0.000	0.000	0.000	0.000
52	C	60	ASP	-1	-0.944	-0.970	55.384	-0.033	-0.033	0.000	0.000	0.000	0.000
53	C	61	PHE	0	0.001	0.012	46.630	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	62	ASP	-1	-0.932	-0.957	50.413	-0.044	-0.044	0.000	0.000	0.000	0.000
55	C	63	ILE	0	-0.081	-0.037	51.182	0.001	0.001	0.000	0.000	0.000	0.000
56	C	64	ASP	-1	-0.982	-0.995	52.015	-0.044	-0.044	0.000	0.000	0.000	0.000
57	C	65	GLU	-1	-1.024	-1.005	46.588	-0.054	-0.054	0.000	0.000	0.000	0.000

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