FMO DATABASE

FMODB ID: NNQ1Q

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:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-390430.980761
FMO2-HF: Nuclear repulsion	365157.888621
FMO2-HF: Total energy	-25273.09214
FMO2-MP2: Total energy	-25349.260645

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.
-1.218	0.569	0.086	-0.715	-1.158	0.002

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 : -0.001 / q_NPA : -0.015

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	0.009	-0.008	3.524	-1.109	0.251	0.016	-0.604	-0.773	0.002
4	A	69	VAL	0	-0.001	-0.003	5.819	0.516	0.516	0.000	0.000	0.000	0.000
5	A	70	ALA	0	0.039	0.030	8.938	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	71	PRO	0	0.070	0.027	12.250	0.058	0.058	0.000	0.000	0.000	0.000
7	A	72	GLU	-1	-0.857	-0.942	14.048	-0.356	-0.356	0.000	0.000	0.000	0.000
8	A	73	PHE	0	-0.049	-0.026	12.792	0.050	0.050	0.000	0.000	0.000	0.000
9	A	74	ILE	0	0.011	0.007	10.772	0.047	0.047	0.000	0.000	0.000	0.000
10	A	75	VAL	0	-0.010	0.000	14.824	0.051	0.051	0.000	0.000	0.000	0.000
11	A	76	LYS	1	0.836	0.922	18.131	0.201	0.201	0.000	0.000	0.000	0.000
12	A	77	VAL	0	0.003	0.003	15.938	0.028	0.028	0.000	0.000	0.000	0.000
13	A	78	ARG	1	0.770	0.850	18.197	0.190	0.190	0.000	0.000	0.000	0.000
14	A	79	LYS	1	0.911	0.946	19.667	0.169	0.169	0.000	0.000	0.000	0.000
15	A	80	LYS	1	0.861	0.943	21.141	0.105	0.105	0.000	0.000	0.000	0.000
16	A	81	LEU	0	-0.022	-0.007	19.160	0.013	0.013	0.000	0.000	0.000	0.000
17	A	82	SER	0	-0.047	-0.013	23.368	0.008	0.008	0.000	0.000	0.000	0.000
18	A	83	LEU	0	0.013	0.030	20.471	0.005	0.005	0.000	0.000	0.000	0.000
19	A	84	THR	0	0.014	0.000	23.411	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	85	GLN	0	-0.032	-0.047	20.096	0.010	0.010	0.000	0.000	0.000	0.000
21	A	86	LYS	1	0.883	0.931	20.421	0.061	0.061	0.000	0.000	0.000	0.000
22	A	87	GLU	-1	-0.813	-0.915	22.158	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	88	ALA	0	0.018	0.014	17.886	0.007	0.007	0.000	0.000	0.000	0.000
24	A	89	SER	0	-0.016	-0.024	17.355	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.905	-0.929	18.340	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	91	ILE	0	-0.023	0.000	18.726	0.011	0.011	0.000	0.000	0.000	0.000
27	A	92	PHE	0	-0.040	-0.029	14.265	0.008	0.008	0.000	0.000	0.000	0.000
28	A	93	GLY	0	0.040	0.041	14.656	0.015	0.015	0.000	0.000	0.000	0.000
29	A	94	GLY	0	-0.010	-0.020	14.126	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	95	GLY	0	-0.024	-0.013	14.771	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	96	VAL	0	0.048	0.008	18.309	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	97	ASN	0	-0.005	-0.007	19.691	0.002	0.002	0.000	0.000	0.000	0.000
33	A	98	ALA	0	-0.014	0.012	14.516	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	99	PHE	0	0.069	0.008	14.613	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	100	SER	0	-0.043	0.000	16.533	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	101	ARG	1	0.957	0.966	14.047	0.244	0.244	0.000	0.000	0.000	0.000
37	A	102	TYR	0	0.004	0.004	11.174	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	103	GLU	-1	-0.728	-0.834	13.431	-0.268	-0.268	0.000	0.000	0.000	0.000
39	A	104	LYS	1	0.910	0.963	16.190	0.237	0.237	0.000	0.000	0.000	0.000
40	A	105	GLY	0	0.029	0.017	12.761	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	106	ASN	0	-0.032	-0.010	12.578	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	107	ALA	0	-0.041	-0.031	10.957	0.040	0.040	0.000	0.000	0.000	0.000
43	A	108	MEQ	0	0.007	0.017	3.063	-0.217	0.038	0.066	-0.074	-0.246	0.000
44	A	109	PRO	0	0.013	0.011	7.471	0.128	0.128	0.000	0.000	0.000	0.000
45	A	110	HIS	0	0.080	0.043	6.047	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	111	PRO	0	0.048	0.008	3.575	-0.233	-0.061	0.004	-0.037	-0.139	0.000
47	A	112	SER	0	0.005	-0.015	5.772	0.005	0.005	0.000	0.000	0.000	0.000
48	A	113	THR	0	0.010	0.020	9.200	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	114	ILE	0	0.008	0.014	4.873	0.015	0.015	0.000	0.000	0.000	0.000
50	A	115	LYS	1	0.941	0.961	5.465	-0.807	-0.807	0.000	0.000	0.000	0.000
51	A	116	LEU	0	0.043	0.035	10.489	0.006	0.006	0.000	0.000	0.000	0.000
52	A	117	LEU	0	0.021	0.008	11.764	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	118	ARG	1	0.789	0.863	8.873	0.096	0.096	0.000	0.000	0.000	0.000
54	A	119	VAL	0	-0.026	-0.004	14.054	0.015	0.015	0.000	0.000	0.000	0.000
55	A	120	LEU	0	0.033	0.006	16.582	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	121	ASP	-1	-0.828	-0.906	17.024	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	122	LYS	1	0.868	0.926	16.402	0.014	0.014	0.000	0.000	0.000	0.000
58	A	123	HIS	0	0.031	0.032	19.822	0.001	0.001	0.000	0.000	0.000	0.000
59	A	124	PRO	0	0.010	0.009	22.012	0.003	0.003	0.000	0.000	0.000	0.000
60	A	125	GLU	-1	-0.848	-0.933	22.993	0.000	0.000	0.000	0.000	0.000	0.000
61	A	126	LEU	0	0.008	0.001	20.902	0.003	0.003	0.000	0.000	0.000	0.000
62	A	127	LEU	0	-0.029	-0.014	21.409	0.003	0.003	0.000	0.000	0.000	0.000
63	A	128	ASN	0	-0.048	-0.040	23.185	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	129	GLU	-1	-0.950	-0.969	23.686	0.053	0.053	0.000	0.000	0.000	0.000
65	A	130	ILE	0	-0.059	-0.024	19.002	0.005	0.005	0.000	0.000	0.000	0.000
66	A	131	ARG	1	0.911	0.978	22.668	0.041	0.041	0.000	0.000	0.000	0.000

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