FMO DATABASE

FMODB ID: MMQKZ

Calculation Name: 7CI3-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CI3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	71
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-407144.43462
FMO2-HF: Nuclear repulsion	378880.419956
FMO2-HF: Total energy	-28264.014664
FMO2-MP2: Total energy	-28343.388845

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:14:THR )

Summations of interaction energy for fragment #1(A:14:THR )

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.
-6.769	-0.852	0.386	-3.229	-3.073	-0.005

Interaction energy analysis for fragmet #1(A:14:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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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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	16	GLU	-1	-0.803	-0.869	2.488	-3.296	0.562	0.193	-2.064	-1.986	0.008
4	A	17	LEU	0	-0.015	-0.003	2.803	-4.436	-2.528	0.194	-1.108	-0.994	-0.013
5	A	18	TYR	0	-0.018	-0.020	5.378	0.369	0.378	-0.001	-0.001	-0.007	0.000
6	A	19	HIS	1	0.820	0.906	8.595	0.884	0.884	0.000	0.000	0.000	0.000
7	A	20	TYR	0	0.013	-0.007	11.825	0.024	0.024	0.000	0.000	0.000	0.000
8	A	21	GLN	0	-0.005	0.000	15.005	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.755	-0.835	18.493	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	58	CYS	0	-0.081	-0.010	22.083	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	24	VAL	0	0.077	0.041	25.012	0.005	0.005	0.000	0.000	0.000	0.000
12	A	25	ARG	1	0.931	0.945	28.742	0.085	0.085	0.000	0.000	0.000	0.000
13	A	26	GLY	0	0.030	0.017	29.723	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	27	THR	0	-0.065	-0.027	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	28	THR	0	0.007	-0.014	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	29	VAL	0	-0.020	-0.003	21.852	0.004	0.004	0.000	0.000	0.000	0.000
17	A	30	LEU	0	0.004	-0.001	24.189	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.023	-0.003	18.041	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.980	0.974	17.627	0.257	0.257	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.804	-0.886	16.988	-0.293	-0.293	0.000	0.000	0.000	0.000
21	A	34	PRO	0	-0.095	-0.033	11.508	0.010	0.010	0.000	0.000	0.000	0.000
22	A	67	CYS	0	-0.045	-0.036	10.255	0.019	0.019	0.000	0.000	0.000	0.000
23	A	36	SER	0	0.034	0.029	14.558	0.025	0.025	0.000	0.000	0.000	0.000
24	A	37	SER	0	0.005	-0.007	17.223	0.030	0.030	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.006	0.012	15.626	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	39	THR	0	-0.017	-0.003	16.106	0.044	0.044	0.000	0.000	0.000	0.000
27	A	40	TYR	0	-0.049	-0.046	16.100	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.933	-0.959	16.884	-0.205	-0.205	0.000	0.000	0.000	0.000
29	A	42	GLY	0	0.021	-0.011	17.688	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	43	ASN	0	-0.039	-0.012	20.183	0.033	0.033	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.005	0.011	22.726	0.015	0.015	0.000	0.000	0.000	0.000
32	A	45	PRO	0	0.007	0.014	23.668	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	46	PHE	0	0.020	0.011	20.353	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	47	HIS	0	-0.015	-0.006	24.072	0.016	0.016	0.000	0.000	0.000	0.000
35	A	48	PRO	0	0.004	0.006	24.101	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.013	-0.023	24.835	0.017	0.017	0.000	0.000	0.000	0.000
37	A	50	ALA	0	0.028	0.020	25.864	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	51	ASP	-1	-0.884	-0.957	24.658	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	52	ASN	0	-0.029	-0.009	20.054	0.001	0.001	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.828	0.917	20.461	0.134	0.134	0.000	0.000	0.000	0.000
41	A	54	PHE	0	0.013	0.010	17.606	0.004	0.004	0.000	0.000	0.000	0.000
42	A	55	ALA	0	0.009	0.013	22.906	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.010	0.012	20.788	0.000	0.000	0.000	0.000	0.000	0.000
44	A	57	THR	0	0.023	0.014	25.425	0.000	0.000	0.000	0.000	0.000	0.000
45	A	59	PHE	0	0.013	-0.002	24.685	0.012	0.012	0.000	0.000	0.000	0.000
46	A	60	SER	0	-0.018	-0.020	22.837	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	61	THR	0	0.000	0.036	20.524	0.002	0.002	0.000	0.000	0.000	0.000
48	A	62	GLN	0	-0.002	-0.015	15.386	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	63	PHE	0	0.006	0.016	16.208	0.028	0.028	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.005	-0.002	12.694	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	65	PHE	0	0.021	0.003	12.393	0.071	0.071	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.005	0.011	11.418	-0.163	-0.163	0.000	0.000	0.000	0.000
53	A	68	PRO	0	0.036	0.013	11.576	0.001	0.001	0.000	0.000	0.000	0.000
54	A	69	ASP	-1	-0.896	-0.951	8.378	-0.895	-0.895	0.000	0.000	0.000	0.000
55	A	70	GLY	0	0.000	0.003	7.749	0.019	0.019	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.093	-0.029	4.403	-0.246	-0.104	0.000	-0.056	-0.086	0.000
57	A	72	LYS	1	0.837	0.906	6.633	1.114	1.114	0.000	0.000	0.000	0.000
58	A	73	HIS	0	0.062	0.027	7.116	-0.329	-0.329	0.000	0.000	0.000	0.000
59	A	74	VAL	0	-0.005	0.001	8.979	0.230	0.230	0.000	0.000	0.000	0.000
60	A	75	TYR	0	0.005	-0.012	10.894	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	76	GLN	0	0.035	0.022	13.760	0.024	0.024	0.000	0.000	0.000	0.000
62	A	77	LEU	0	0.000	0.005	16.130	0.009	0.009	0.000	0.000	0.000	0.000
63	A	78	ARG	1	0.834	0.895	19.561	0.119	0.119	0.000	0.000	0.000	0.000
64	A	79	ALA	0	0.013	-0.012	22.168	0.004	0.004	0.000	0.000	0.000	0.000
65	A	80	ARG	1	0.838	0.914	25.284	0.103	0.103	0.000	0.000	0.000	0.000
66	A	81	SER	0	-0.014	-0.017	28.171	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	82	VAL	-1	-0.864	-0.918	30.166	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	103	HOH	0	0.014	-0.002	21.372	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	105	HOH	0	-0.020	-0.019	18.552	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	107	HOH	0	-0.003	-0.016	23.640	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	108	HOH	0	-0.009	-0.018	12.934	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR )