FMO DATABASE

FMODB ID: JQG39

Calculation Name: 3FMY-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n5-methylglutamine

ligand 3-letter code: MEQ

PDB ID: 3FMY

Chain ID: A

ChEMBL ID:

UniProt ID: Q46864

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-390883.559566
FMO2-HF: Nuclear repulsion	365610.250831
FMO2-HF: Total energy	-25273.308735
FMO2-MP2: Total energy	-25349.495985

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:66:ALA)

Summations of interaction energy for fragment #1(A:66:ALA)

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.
0.044	2.607	0.345	-1.245	-1.664	0.005

Interaction energy analysis for fragmet #1(A:66:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.019

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	68	THR	0	0.032	0.003	3.640	-0.739	1.344	0.006	-1.049	-1.040	0.006
4	A	69	VAL	0	-0.019	-0.015	5.928	0.348	0.348	0.000	0.000	0.000	0.000
5	A	70	ALA	0	0.035	0.035	9.045	0.040	0.040	0.000	0.000	0.000	0.000
6	A	71	PRO	0	0.071	0.027	12.346	0.057	0.057	0.000	0.000	0.000	0.000
7	A	72	GLU	-1	-0.845	-0.937	14.131	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	73	PHE	0	-0.040	-0.025	13.284	0.037	0.037	0.000	0.000	0.000	0.000
9	A	74	ILE	0	-0.004	0.001	10.786	0.047	0.047	0.000	0.000	0.000	0.000
10	A	75	VAL	0	-0.006	0.001	14.912	0.053	0.053	0.000	0.000	0.000	0.000
11	A	76	LYS	1	0.811	0.903	18.124	0.347	0.347	0.000	0.000	0.000	0.000
12	A	77	VAL	0	0.004	0.003	16.130	0.028	0.028	0.000	0.000	0.000	0.000
13	A	78	ARG	1	0.759	0.833	18.237	0.166	0.166	0.000	0.000	0.000	0.000
14	A	79	LYS	1	0.919	0.953	19.745	0.181	0.181	0.000	0.000	0.000	0.000
15	A	80	LYS	1	0.827	0.910	21.130	0.209	0.209	0.000	0.000	0.000	0.000
16	A	81	LEU	0	-0.022	-0.007	19.265	0.012	0.012	0.000	0.000	0.000	0.000
17	A	82	SER	0	-0.041	-0.010	23.448	0.014	0.014	0.000	0.000	0.000	0.000
18	A	83	LEU	0	0.006	0.025	20.499	0.012	0.012	0.000	0.000	0.000	0.000
19	A	84	THR	0	0.005	-0.033	23.475	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	85	GLN	0	-0.024	-0.046	20.117	0.016	0.016	0.000	0.000	0.000	0.000
21	A	86	LYS	1	0.841	0.912	20.456	0.008	0.008	0.000	0.000	0.000	0.000
22	A	87	GLU	-1	-0.698	-0.805	22.184	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	88	ALA	0	0.012	0.011	17.994	0.008	0.008	0.000	0.000	0.000	0.000
24	A	89	SER	0	-0.028	-0.033	17.378	0.006	0.006	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.863	-0.907	18.351	0.027	0.027	0.000	0.000	0.000	0.000
26	A	91	ILE	0	-0.016	0.003	18.891	0.014	0.014	0.000	0.000	0.000	0.000
27	A	92	PHE	0	-0.030	-0.025	14.340	0.006	0.006	0.000	0.000	0.000	0.000
28	A	93	GLY	0	0.048	0.045	14.667	0.036	0.036	0.000	0.000	0.000	0.000
29	A	94	GLY	0	-0.005	-0.017	14.107	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	95	GLY	0	-0.018	-0.013	14.758	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	96	VAL	0	0.053	0.011	18.293	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	97	ASN	0	-0.001	-0.006	19.697	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	98	ALA	0	-0.032	0.001	14.573	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	99	PHE	0	0.083	0.015	14.646	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	100	SER	0	-0.009	0.009	16.570	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	101	ARG	1	0.938	0.968	13.784	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	102	TYR	0	-0.004	0.004	11.038	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.726	-0.823	13.474	-0.237	-0.237	0.000	0.000	0.000	0.000
39	A	104	LYS	1	0.903	0.962	16.250	0.109	0.109	0.000	0.000	0.000	0.000
40	A	105	GLY	0	0.030	0.019	12.787	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	106	ASN	0	-0.075	-0.042	12.594	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	107	ALA	0	-0.037	-0.019	10.969	0.070	0.070	0.000	0.000	0.000	0.000
43	A	108	MEQ	0	0.019	0.019	2.698	-0.512	-0.220	0.333	-0.154	-0.471	-0.001
44	A	109	PRO	0	0.003	0.000	7.532	0.165	0.165	0.000	0.000	0.000	0.000
45	A	110	HIS	0	0.075	0.045	6.067	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	111	PRO	0	0.051	0.009	3.480	-0.390	-0.202	0.006	-0.042	-0.153	0.000
47	A	112	SER	0	0.017	-0.008	5.796	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	113	THR	0	0.010	0.017	9.242	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	114	ILE	0	-0.002	0.007	4.907	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	115	LYS	1	0.877	0.918	5.534	0.115	0.115	0.000	0.000	0.000	0.000
51	A	116	LEU	0	0.041	0.033	10.566	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	117	LEU	0	0.024	0.009	12.002	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	118	ARG	1	0.825	0.884	8.657	0.677	0.677	0.000	0.000	0.000	0.000
54	A	119	VAL	0	-0.022	-0.002	14.152	0.006	0.006	0.000	0.000	0.000	0.000
55	A	120	LEU	0	0.036	0.011	16.658	0.006	0.006	0.000	0.000	0.000	0.000
56	A	121	ASP	-1	-0.828	-0.887	17.103	-0.283	-0.283	0.000	0.000	0.000	0.000
57	A	122	LYS	1	0.887	0.942	16.493	0.318	0.318	0.000	0.000	0.000	0.000
58	A	123	HIS	0	0.031	0.034	19.739	0.011	0.011	0.000	0.000	0.000	0.000
59	A	124	PRO	0	0.015	0.013	22.096	0.011	0.011	0.000	0.000	0.000	0.000
60	A	125	GLU	-1	-0.843	-0.927	23.079	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	126	LEU	0	0.033	0.007	20.824	0.009	0.009	0.000	0.000	0.000	0.000
62	A	127	LEU	0	-0.024	-0.013	21.732	0.012	0.012	0.000	0.000	0.000	0.000
63	A	128	ASN	0	-0.085	-0.059	23.249	0.013	0.013	0.000	0.000	0.000	0.000
64	A	129	GLU	-1	-0.942	-0.961	23.665	0.000	0.000	0.000	0.000	0.000	0.000
65	A	130	ILE	0	-0.067	-0.030	19.108	0.010	0.010	0.000	0.000	0.000	0.000
66	A	131	ARG	1	0.838	0.919	22.707	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:ALA)