FMO DATABASE

FMODB ID: VR8J1

Calculation Name: 1M1E-B-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1E

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NSA3

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	72
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-345293.45629
FMO2-HF: Nuclear repulsion	316684.08579
FMO2-HF: Total energy	-28609.3705
FMO2-MP2: Total energy	-28690.488305

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:8:ACE )

Summations of interaction energy for fragment #1(B:8: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.
-1.125	-0.405	-0.005	-0.374	-0.343	0

Interaction energy analysis for fragmet #1(B:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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

Sort

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].
3	B	10	SER	0	0.048	0.032	3.866	1.080	1.841	-0.005	-0.356	-0.401
4	B	11	PRO	0	0.040	0.011	7.238	-0.051	-0.051	0.000	0.000	0.000
5	B	12	GLU	-1	-0.899	-0.940	9.935	-0.366	-0.366	0.000	0.000	0.000
6	B	13	GLU	-1	-0.866	-0.951	4.831	-2.512	-2.553	0.000	-0.018	0.058
7	B	14	MET	0	-0.069	-0.027	8.869	-0.050	-0.050	0.000	0.000	0.000
8	B	15	TYR	0	0.013	0.011	10.609	0.123	0.123	0.000	0.000	0.000
9	B	16	ILE	0	0.030	0.017	11.093	0.065	0.065	0.000	0.000	0.000
10	B	17	GLN	0	0.006	-0.005	8.663	-0.088	-0.088	0.000	0.000	0.000
11	B	18	GLN	0	-0.023	-0.019	12.988	0.008	0.008	0.000	0.000	0.000
12	B	19	LYS	1	0.975	1.004	15.769	0.258	0.258	0.000	0.000	0.000
13	B	20	VAL	0	-0.001	0.003	15.722	0.036	0.036	0.000	0.000	0.000
14	B	21	ARG	1	0.946	0.983	13.670	0.430	0.430	0.000	0.000	0.000
15	B	22	VAL	0	-0.014	-0.008	18.674	0.030	0.030	0.000	0.000	0.000
16	B	23	LEU	0	-0.009	0.000	20.794	0.021	0.021	0.000	0.000	0.000
17	B	24	LEU	0	-0.008	-0.003	19.379	0.020	0.020	0.000	0.000	0.000
18	B	25	MET	0	-0.066	0.003	22.870	0.015	0.015	0.000	0.000	0.000
19	B	26	LEU	0	0.045	0.007	24.710	0.013	0.013	0.000	0.000	0.000
20	B	27	ARG	1	0.900	0.951	25.352	0.127	0.127	0.000	0.000	0.000
21	B	28	LYS	1	0.807	0.909	26.175	0.129	0.129	0.000	0.000	0.000
22	B	29	MET	0	-0.073	-0.032	27.617	0.006	0.006	0.000	0.000	0.000
23	B	30	GLY	0	0.020	0.021	30.854	0.006	0.006	0.000	0.000	0.000
24	B	31	SER	0	-0.043	-0.005	30.647	0.006	0.006	0.000	0.000	0.000
25	B	32	ASN	0	-0.029	-0.024	30.786	-0.005	-0.005	0.000	0.000	0.000
26	B	33	LEU	0	-0.011	0.001	25.255	-0.005	-0.005	0.000	0.000	0.000
27	B	34	THR	0	0.005	-0.013	27.459	0.008	0.008	0.000	0.000	0.000
28	B	35	ALA	0	0.055	0.012	28.091	-0.004	-0.004	0.000	0.000	0.000
29	B	36	SER	0	0.014	0.002	25.230	-0.001	-0.001	0.000	0.000	0.000
30	B	37	GLU	-1	-0.881	-0.932	23.513	-0.146	-0.146	0.000	0.000	0.000
31	B	38	GLU	-1	-0.825	-0.917	23.208	-0.118	-0.118	0.000	0.000	0.000
32	B	39	GLU	-1	-0.912	-0.962	22.864	-0.100	-0.100	0.000	0.000	0.000
33	B	40	PHE	0	-0.031	-0.017	16.108	-0.008	-0.008	0.000	0.000	0.000
34	B	41	LEU	0	-0.010	-0.026	19.061	-0.021	-0.021	0.000	0.000	0.000
35	B	42	ARG	1	0.903	0.966	19.999	0.093	0.093	0.000	0.000	0.000
36	B	43	THR	0	-0.007	0.002	16.515	0.005	0.005	0.000	0.000	0.000
37	B	44	TYR	0	-0.019	-0.014	12.784	-0.011	-0.011	0.000	0.000	0.000
38	B	45	ALA	0	0.091	0.044	16.108	-0.024	-0.024	0.000	0.000	0.000
39	B	46	GLY	0	-0.016	0.003	14.181	0.003	0.003	0.000	0.000	0.000
40	B	47	VAL	0	0.017	-0.001	11.277	-0.021	-0.021	0.000	0.000	0.000
41	B	48	VAL	0	0.003	0.007	13.566	-0.004	-0.004	0.000	0.000	0.000
42	B	49	ASN	0	0.003	-0.010	16.905	0.016	0.016	0.000	0.000	0.000
43	B	50	SER	0	-0.052	-0.019	11.337	0.016	0.016	0.000	0.000	0.000
44	B	51	GLN	0	-0.040	-0.038	13.740	0.029	0.029	0.000	0.000	0.000
45	B	52	LEU	0	-0.050	-0.017	16.238	0.019	0.019	0.000	0.000	0.000
46	B	53	SER	0	-0.021	0.002	17.149	0.031	0.031	0.000	0.000	0.000
47	B	54	GLN	0	-0.009	-0.007	13.919	-0.022	-0.022	0.000	0.000	0.000
48	B	55	LEU	0	0.000	-0.010	18.398	0.005	0.005	0.000	0.000	0.000
49	B	56	PRO	0	-0.008	0.013	20.429	0.010	0.010	0.000	0.000	0.000
50	B	57	PRO	0	0.006	0.010	22.250	-0.008	-0.008	0.000	0.000	0.000
51	B	58	HIS	0	0.058	0.019	22.955	0.012	0.012	0.000	0.000	0.000
52	B	59	SER	0	0.044	-0.038	26.441	-0.003	-0.003	0.000	0.000	0.000
53	B	60	ILE	0	-0.055	-0.036	29.001	-0.005	-0.005	0.000	0.000	0.000
54	B	61	ASP	-1	-0.824	-0.873	32.094	-0.062	-0.062	0.000	0.000	0.000
55	B	62	GLN	0	-0.074	-0.046	35.363	-0.004	-0.004	0.000	0.000	0.000
56	B	63	GLY	0	0.020	0.012	37.865	-0.001	-0.001	0.000	0.000	0.000
57	B	64	ALA	0	-0.059	-0.022	39.513	0.002	0.002	0.000	0.000	0.000
58	B	65	GLU	-1	-0.935	-0.971	42.247	-0.046	-0.046	0.000	0.000	0.000
59	B	66	ASP	-1	-0.931	-0.955	44.504	-0.041	-0.041	0.000	0.000	0.000
60	B	67	VAL	0	-0.031	-0.018	48.305	0.000	0.000	0.000	0.000	0.000
61	B	68	VAL	0	-0.027	-0.009	50.744	0.001	0.001	0.000	0.000	0.000
62	B	69	MET	0	0.003	-0.005	54.224	0.000	0.000	0.000	0.000	0.000
63	B	70	ALA	0	0.019	0.011	57.394	0.001	0.001	0.000	0.000	0.000
64	B	71	PHE	0	0.038	0.002	59.906	0.001	0.001	0.000	0.000	0.000
65	B	72	SER	0	-0.024	-0.011	63.253	0.001	0.001	0.000	0.000	0.000
66	B	73	ARG	1	0.827	0.902	62.879	0.023	0.023	0.000	0.000	0.000
67	B	74	SER	0	0.032	0.028	68.090	0.000	0.000	0.000	0.000	0.000
68	B	75	GLU	-1	-0.931	-0.956	70.367	-0.017	-0.017	0.000	0.000	0.000
69	B	76	THR	0	-0.068	-0.042	73.051	0.000	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.944	-0.977	75.079	-0.015	-0.015	0.000	0.000	0.000
71	B	78	ASP	-1	-0.969	-0.981	75.393	-0.015	-0.015	0.000	0.000	0.000
72	B	79	NME	0	-0.021	0.007	77.305	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:ACE )