FMO DATABASE

FMODB ID: 3Q13L

Calculation Name: 3MP7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MP7

Chain ID: B

ChEMBL ID:

UniProt ID: Q8TZK2

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-203517.271594
FMO2-HF: Nuclear repulsion	182952.623525
FMO2-HF: Total energy	-20564.648069
FMO2-MP2: Total energy	-20626.265816

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(B:7:ILE)

Summations of interaction energy for fragment #1(B:7:ILE)

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.
-12.083	-7.08	0.46	-2.167	-3.295	0.009

Interaction energy analysis for fragmet #1(B:7:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.022

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	B	9	HIS	0	0.020	0.008	3.251	-7.547	-3.766	0.148	-1.824	-2.105	0.011
4	B	10	PHE	0	0.082	0.055	2.669	-1.891	-0.669	0.312	-0.343	-1.190	-0.002
5	B	11	TRP	0	0.045	0.014	6.420	-0.017	-0.017	0.000	0.000	0.000	0.000
6	B	12	LYS	1	0.851	0.937	8.444	-2.310	-2.310	0.000	0.000	0.000	0.000
7	B	13	GLU	-1	-0.842	-0.943	9.206	1.241	1.241	0.000	0.000	0.000	0.000
8	B	14	SER	0	-0.042	-0.015	10.489	-0.169	-0.169	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.910	0.959	13.127	-0.664	-0.664	0.000	0.000	0.000	0.000
10	B	16	ARG	1	1.002	1.000	14.967	-0.395	-0.395	0.000	0.000	0.000	0.000
11	B	17	ALA	0	0.039	0.018	17.223	-0.027	-0.027	0.000	0.000	0.000	0.000
12	B	18	PHE	0	0.042	0.007	18.996	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	19	LEU	0	-0.018	-0.021	19.854	-0.015	-0.015	0.000	0.000	0.000	0.000
14	B	20	VAL	0	0.008	0.023	22.062	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	21	THR	0	-0.063	-0.011	23.355	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	22	LYN	0	0.069	0.040	25.744	0.001	0.001	0.000	0.000	0.000	0.000
17	B	23	LYS	1	0.902	0.978	24.065	-0.097	-0.097	0.000	0.000	0.000	0.000
18	B	24	PRO	0	0.022	-0.009	29.306	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	25	ASN	0	0.072	0.007	32.370	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	26	TRP	0	-0.007	0.000	31.440	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	28	ALA	0	-0.010	0.020	37.169	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	29	THR	0	0.033	-0.015	36.976	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	30	TYR	0	0.008	0.016	33.379	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	31	LYS	1	0.968	0.972	37.122	-0.042	-0.042	0.000	0.000	0.000	0.000
25	B	32	ARG	1	0.954	0.989	40.186	-0.039	-0.039	0.000	0.000	0.000	0.000
26	B	33	ALA	0	0.083	0.031	37.657	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	34	ALA	0	0.028	0.028	37.871	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.932	0.973	39.352	-0.018	-0.018	0.000	0.000	0.000	0.000
29	B	36	ILE	0	0.024	0.022	41.763	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	37	THR	0	-0.012	-0.024	37.692	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	38	GLY	0	0.011	0.007	40.918	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	39	LEU	0	0.001	-0.017	42.308	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	40	GLY	0	0.036	0.025	44.250	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	41	ILE	0	-0.015	-0.019	39.827	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	42	ILE	0	-0.022	-0.007	43.561	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	43	LEU	0	-0.002	0.005	46.478	0.000	0.000	0.000	0.000	0.000	0.000
37	B	44	ILE	0	-0.002	-0.009	43.468	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	45	GLY	0	0.034	0.027	46.851	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	46	LEU	0	0.004	0.004	47.572	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	47	ILE	0	-0.010	-0.006	50.932	0.000	0.000	0.000	0.000	0.000	0.000
41	B	48	GLY	0	0.036	0.019	49.583	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	49	MET	0	-0.034	-0.018	50.670	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	50	LEU	0	0.003	-0.002	52.091	0.000	0.000	0.000	0.000	0.000	0.000
44	B	51	ILE	0	0.010	0.017	53.548	0.000	0.000	0.000	0.000	0.000	0.000
45	B	52	ARG	1	0.944	0.975	49.864	0.026	0.026	0.000	0.000	0.000	0.000
46	B	53	ILE	0	-0.004	-0.010	54.060	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	54	VAL	0	0.032	0.013	56.854	0.000	0.000	0.000	0.000	0.000	0.000
48	B	55	GLY	0	0.014	0.004	57.039	0.000	0.000	0.000	0.000	0.000	0.000
49	B	56	ILE	0	-0.051	-0.030	54.968	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	57	LEU	0	-0.024	-0.003	58.084	0.000	0.000	0.000	0.000	0.000	0.000
51	B	58	ILE	0	-0.028	-0.008	61.408	0.000	0.000	0.000	0.000	0.000	0.000
52	B	59	LEU	0	-0.076	-0.032	57.912	0.000	0.000	0.000	0.000	0.000	0.000
53	B	60	GLY	0	0.016	-0.005	60.112	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	61	GLY	0	-0.032	0.012	62.280	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ILE)