FMO DATABASE

FMODB ID: K3793

Calculation Name: 3MP7-B-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	55
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-205001.579418
FMO2-HF: Nuclear repulsion	184285.923733
FMO2-HF: Total energy	-20715.655686
FMO2-MP2: Total energy	-20777.711626

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:6:ACE )

Summations of interaction energy for fragment #1(B:6:ACE )

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.
-0.589	0.98	0.923	-1.172	-1.321	-0.001

Interaction energy analysis for fragmet #1(B:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.005

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	8	ARG	1	0.990	0.981	3.819	0.505	1.780	-0.006	-0.639	-0.631	-0.002
4	B	9	HIS	0	-0.030	-0.012	2.463	-1.010	-0.716	0.929	-0.533	-0.690	0.001
5	B	10	PHE	0	0.090	0.061	6.218	0.116	0.116	0.000	0.000	0.000	0.000
6	B	11	TRP	0	0.060	0.028	9.059	0.128	0.128	0.000	0.000	0.000	0.000
7	B	12	LYS	1	0.901	0.953	8.704	-0.402	-0.402	0.000	0.000	0.000	0.000
8	B	13	GLU	-1	-0.885	-0.952	9.943	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	14	SER	0	-0.034	-0.019	13.099	-0.007	-0.007	0.000	0.000	0.000	0.000
10	B	15	ARG	1	0.932	0.966	14.336	-0.037	-0.037	0.000	0.000	0.000	0.000
11	B	16	ARG	1	0.998	1.000	16.938	0.052	0.052	0.000	0.000	0.000	0.000
12	B	17	ALA	0	0.031	0.009	18.841	0.007	0.007	0.000	0.000	0.000	0.000
13	B	18	PHE	0	0.041	0.011	21.010	0.003	0.003	0.000	0.000	0.000	0.000
14	B	19	LEU	0	-0.010	-0.015	20.723	0.005	0.005	0.000	0.000	0.000	0.000
15	B	20	VAL	0	0.005	0.023	23.509	0.003	0.003	0.000	0.000	0.000	0.000
16	B	21	THR	0	-0.070	-0.021	25.270	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	22	LYN	0	0.065	0.038	27.792	0.002	0.002	0.000	0.000	0.000	0.000
18	B	23	LYS	1	0.937	0.995	26.454	0.037	0.037	0.000	0.000	0.000	0.000
19	B	24	PRO	0	-0.009	-0.023	31.475	0.003	0.003	0.000	0.000	0.000	0.000
20	B	25	ASN	0	0.072	0.004	35.059	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	26	TRP	0	0.007	0.008	34.202	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	28	ALA	0	-0.012	0.025	39.658	0.000	0.000	0.000	0.000	0.000	0.000
23	B	29	THR	0	-0.022	-0.040	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	30	TYR	0	0.052	0.038	37.173	0.000	0.000	0.000	0.000	0.000	0.000
25	B	31	LYS	1	0.968	0.970	40.120	0.010	0.010	0.000	0.000	0.000	0.000
26	B	32	ARG	1	0.973	0.995	43.387	0.010	0.010	0.000	0.000	0.000	0.000
27	B	33	ALA	0	0.102	0.037	41.052	0.000	0.000	0.000	0.000	0.000	0.000
28	B	34	ALA	0	0.016	0.021	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	35	LYS	1	0.918	0.966	43.155	0.017	0.017	0.000	0.000	0.000	0.000
30	B	36	ILE	0	0.020	0.024	45.402	0.000	0.000	0.000	0.000	0.000	0.000
31	B	37	THR	0	-0.019	-0.029	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	38	GLY	0	0.015	0.013	45.105	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	39	LEU	0	0.010	-0.023	46.675	0.000	0.000	0.000	0.000	0.000	0.000
34	B	40	GLY	0	0.040	0.030	48.570	0.000	0.000	0.000	0.000	0.000	0.000
35	B	41	ILE	0	-0.019	-0.020	44.963	0.000	0.000	0.000	0.000	0.000	0.000
36	B	42	ILE	0	-0.028	-0.002	48.397	0.000	0.000	0.000	0.000	0.000	0.000
37	B	43	LEU	0	0.000	0.004	51.275	0.001	0.001	0.000	0.000	0.000	0.000
38	B	44	ILE	0	-0.010	-0.013	48.729	0.000	0.000	0.000	0.000	0.000	0.000
39	B	45	GLY	0	0.026	0.026	52.167	0.000	0.000	0.000	0.000	0.000	0.000
40	B	46	LEU	0	0.006	0.001	52.920	0.000	0.000	0.000	0.000	0.000	0.000
41	B	47	ILE	0	0.006	0.001	56.127	0.001	0.001	0.000	0.000	0.000	0.000
42	B	48	GLY	0	0.036	0.020	55.277	0.000	0.000	0.000	0.000	0.000	0.000
43	B	49	MET	0	-0.033	-0.019	56.304	0.000	0.000	0.000	0.000	0.000	0.000
44	B	50	LEU	0	0.002	-0.002	57.778	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	ILE	0	-0.006	0.008	59.527	0.001	0.001	0.000	0.000	0.000	0.000
46	B	52	ARG	1	0.952	0.975	55.823	0.025	0.025	0.000	0.000	0.000	0.000
47	B	53	ILE	0	-0.009	-0.010	60.128	0.000	0.000	0.000	0.000	0.000	0.000
48	B	54	VAL	0	0.043	0.020	62.806	0.000	0.000	0.000	0.000	0.000	0.000
49	B	55	GLY	0	0.004	-0.004	63.322	0.000	0.000	0.000	0.000	0.000	0.000
50	B	56	ILE	0	-0.064	-0.034	61.320	0.000	0.000	0.000	0.000	0.000	0.000
51	B	57	LEU	0	0.001	0.008	64.431	0.000	0.000	0.000	0.000	0.000	0.000
52	B	58	ILE	0	-0.036	-0.010	67.685	0.000	0.000	0.000	0.000	0.000	0.000
53	B	59	LEU	0	-0.102	-0.048	64.408	0.000	0.000	0.000	0.000	0.000	0.000
54	B	60	GLY	0	-0.015	-0.024	66.674	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	61	GLY	-1	-0.966	-0.949	68.666	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:ACE )