FMO DATABASE

FMODB ID: 149KZ

Calculation Name: 3QOQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QOQ

Chain ID: A

ChEMBL ID:

UniProt ID: G3XCY4

Base Structure: X-ray

Registration Date: 2023-03-14

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-221694.41928
FMO2-HF: Nuclear repulsion	201470.427026
FMO2-HF: Total energy	-20223.992254
FMO2-MP2: Total energy	-20282.162345

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-5.184	-2.605	-0.007	-1.25	-1.322	0.004

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.008

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	12	SER	0	-0.003	-0.002	3.880	-1.609	0.552	-0.007	-1.027	-1.127	0.003
4	A	13	SER	0	0.059	0.012	5.429	-0.852	-0.852	0.000	0.000	0.000	0.000
5	A	14	ARG	1	0.978	0.985	7.403	-1.820	-1.820	0.000	0.000	0.000	0.000
6	A	15	THR	0	-0.024	-0.006	4.005	0.060	0.478	0.000	-0.223	-0.195	0.001
7	A	16	ALA	0	0.014	0.015	7.247	-0.313	-0.313	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.833	-0.875	9.361	0.047	0.047	0.000	0.000	0.000	0.000
9	A	18	LYS	1	0.788	0.884	10.485	-0.494	-0.494	0.000	0.000	0.000	0.000
10	A	19	PHE	0	0.047	0.022	15.371	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.028	-0.008	18.895	0.020	0.020	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.049	0.017	22.270	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	22	ARG	1	0.876	0.936	24.476	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	23	LEU	0	-0.009	-0.006	26.157	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.053	0.023	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.891	-0.944	33.428	0.088	0.088	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.017	0.020	35.751	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	27	MET	0	0.015	0.002	30.123	0.006	0.006	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.965	0.973	25.342	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.807	-0.871	29.670	0.175	0.175	0.000	0.000	0.000	0.000
21	A	30	GLN	0	0.043	0.030	32.075	0.006	0.006	0.000	0.000	0.000	0.000
22	A	31	ILE	0	-0.004	-0.015	26.087	0.006	0.006	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.027	-0.011	27.981	0.016	0.016	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.929	-0.973	29.035	0.137	0.137	0.000	0.000	0.000	0.000
25	A	34	VAL	0	-0.001	0.011	27.988	0.003	0.003	0.000	0.000	0.000	0.000
26	A	35	ALA	0	0.002	-0.003	24.932	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.795	0.871	26.466	-0.163	-0.163	0.000	0.000	0.000	0.000
28	A	37	SER	0	-0.026	-0.005	28.834	0.001	0.001	0.000	0.000	0.000	0.000
29	A	38	HIS	0	-0.044	-0.025	26.141	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	39	HIS	0	-0.022	-0.003	25.465	0.028	0.028	0.000	0.000	0.000	0.000
31	A	40	ARG	1	0.893	0.948	21.090	-0.227	-0.227	0.000	0.000	0.000	0.000
32	A	41	SER	0	0.029	0.025	18.226	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	42	MET	0	0.040	0.005	21.445	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	43	ASN	0	-0.044	-0.022	15.964	0.016	0.016	0.000	0.000	0.000	0.000
35	A	44	SER	0	0.067	0.016	18.150	0.010	0.010	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.805	-0.877	19.055	0.209	0.209	0.000	0.000	0.000	0.000
37	A	46	ILE	0	-0.026	-0.013	20.907	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.004	-0.001	16.010	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	48	ALA	0	0.047	0.027	19.299	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.856	0.906	21.121	-0.194	-0.194	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.023	-0.008	20.772	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.935	-0.965	17.556	0.243	0.243	0.000	0.000	0.000	0.000
43	A	52	GLN	0	-0.051	-0.034	20.764	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	53	SER	0	-0.015	-0.009	24.224	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.012	-0.004	21.206	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.017	-0.009	20.521	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	56	GLN	0	-0.049	-0.012	24.071	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.962	-0.980	26.601	0.026	0.026	0.000	0.000	0.000	0.000
49	A	58	GLY	0	-0.040	-0.006	24.904	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	59	ALA	0	-0.072	-0.025	25.973	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)