FMO DATABASE

FMODB ID: 59MKZ

Calculation Name: 2G7R-A-Xray307

Preferred Name: Mucosa-associated lymphoid tissue lymphoma translocation protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7R

Chain ID: A

ChEMBL ID: CHEMBL3632452

UniProt ID: Q9UDY8

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	97
LigandCharge	CYM=-1,DAS=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-689547.050115
FMO2-HF: Nuclear repulsion	650760.072125
FMO2-HF: Total energy	-38786.97799
FMO2-MP2: Total energy	-38897.198193

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:28:ACE )

Summations of interaction energy for fragment #1(A:28: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.
1.475	1.916	1.033	-0.398	-1.079	-0.003

Interaction energy analysis for fragmet #1(A:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.002

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	30	LEU	0	0.018	0.014	3.837	1.004	1.879	-0.006	-0.406	-0.464	-0.001
4	A	31	ASN	0	0.008	0.012	6.974	0.085	0.085	0.000	0.000	0.000	0.000
5	A	32	ARG	1	0.892	0.950	4.924	0.705	0.705	0.000	0.000	0.000	0.000
6	A	33	LEU	0	-0.009	0.013	4.823	0.378	0.378	0.000	0.000	0.000	0.000
7	A	34	ARG	1	0.984	0.982	7.730	-0.283	-0.283	0.000	0.000	0.000	0.000
8	A	35	GLU	-1	-0.816	-0.913	11.134	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	36	PRO	0	-0.022	-0.009	14.237	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	37	LEU	0	-0.038	-0.012	8.412	0.012	0.012	0.000	0.000	0.000	0.000
11	A	38	LEU	0	0.073	0.041	9.997	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	39	ARG	1	0.946	0.970	12.455	0.041	0.041	0.000	0.000	0.000	0.000
13	A	40	ARG	1	0.925	0.970	15.066	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	41	LEU	0	0.013	-0.023	10.313	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	42	SER	0	-0.053	-0.021	14.732	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	43	GLU	-1	-0.892	-0.955	16.811	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	44	LEU	0	-0.036	-0.014	17.094	0.007	0.007	0.000	0.000	0.000	0.000
18	A	45	LEU	0	0.009	0.009	16.370	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	46	DAS	-1	-1.004	-0.992	19.312	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	47	GLN	0	-0.055	-0.039	22.301	0.021	0.021	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.015	-0.004	22.759	0.002	0.002	0.000	0.000	0.000	0.000
22	A	49	PRO	0	-0.046	-0.014	23.720	0.000	0.000	0.000	0.000	0.000	0.000
23	A	50	GLU	-1	-0.928	-0.951	25.929	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	51	GLY	0	0.042	0.042	27.234	0.004	0.004	0.000	0.000	0.000	0.000
25	A	52	ARG	1	0.837	0.907	20.891	0.053	0.053	0.000	0.000	0.000	0.000
26	A	53	GLY	0	0.086	0.041	21.796	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	54	TRP	0	0.009	-0.013	19.380	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	55	ARG	1	1.007	0.990	20.189	0.091	0.091	0.000	0.000	0.000	0.000
29	A	56	ARG	1	0.932	0.990	22.389	0.106	0.106	0.000	0.000	0.000	0.000
30	A	57	LEU	0	0.029	-0.014	14.593	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	58	ALA	0	-0.007	-0.016	18.183	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	59	GLU	-1	-0.886	-0.910	19.156	-0.127	-0.127	0.000	0.000	0.000	0.000
33	A	60	LEU	0	-0.076	-0.039	18.099	0.004	0.004	0.000	0.000	0.000	0.000
34	A	61	ALA	0	-0.004	0.011	15.596	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	62	GLY	0	0.027	0.005	17.534	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	63	SER	0	0.071	0.022	19.680	0.024	0.024	0.000	0.000	0.000	0.000
37	A	64	ARG	1	0.748	0.867	23.216	0.135	0.135	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.081	0.041	21.902	0.008	0.008	0.000	0.000	0.000	0.000
39	A	66	ARG	1	0.688	0.795	21.176	0.110	0.110	0.000	0.000	0.000	0.000
40	A	67	LEU	0	0.006	-0.015	21.347	0.007	0.007	0.000	0.000	0.000	0.000
41	A	68	ARG	1	0.825	0.928	10.041	0.693	0.693	0.000	0.000	0.000	0.000
42	A	69	LEU	0	-0.011	-0.019	16.284	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.029	-0.008	19.455	0.028	0.028	0.000	0.000	0.000	0.000
44	A	71	CYM	-1	-0.668	-0.774	23.112	-0.134	-0.134	0.000	0.000	0.000	0.000
45	A	72	LEU	0	0.048	0.017	25.499	0.000	0.000	0.000	0.000	0.000	0.000
46	A	73	ASP	-1	-0.902	-0.943	20.202	-0.230	-0.230	0.000	0.000	0.000	0.000
47	A	74	LEU	0	-0.022	-0.029	20.592	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	75	GLU	-1	-0.904	-0.946	22.743	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	76	GLN	0	-0.001	0.003	21.975	0.014	0.014	0.000	0.000	0.000	0.000
50	A	91	CYS	0	-0.154	-0.063	15.639	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	78	SER	0	0.029	0.007	22.388	0.011	0.011	0.000	0.000	0.000	0.000
52	A	79	LEU	0	-0.015	-0.019	25.564	0.010	0.010	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.913	0.966	21.307	0.156	0.156	0.000	0.000	0.000	0.000
54	A	81	VAL	0	-0.015	0.002	25.322	0.007	0.007	0.000	0.000	0.000	0.000
55	A	82	LEU	0	-0.024	-0.005	27.587	0.008	0.008	0.000	0.000	0.000	0.000
56	A	83	GLU	-1	-0.961	-0.976	25.982	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	84	PRO	0	-0.010	-0.009	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	85	GLU	-1	-0.961	-0.985	23.973	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	86	GLY	0	-0.015	0.020	23.882	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	87	SER	0	0.037	-0.003	20.223	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	88	PRO	0	0.060	0.019	20.515	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	89	SER	0	0.049	0.020	17.650	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	90	LEU	0	0.012	0.017	15.018	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	92	LEU	0	0.046	0.006	15.688	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	93	LEU	0	0.005	0.003	11.811	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	94	LYS	1	0.933	0.968	11.555	0.084	0.084	0.000	0.000	0.000	0.000
67	A	95	LEU	0	0.061	0.038	12.119	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	96	MET	0	-0.005	-0.027	11.474	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	97	GLY	0	-0.042	-0.034	8.228	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.967	-0.986	8.684	-0.623	-0.623	0.000	0.000	0.000	0.000
71	A	99	LYS	1	0.872	0.954	11.221	0.365	0.365	0.000	0.000	0.000	0.000
72	A	100	GLY	0	0.008	0.013	8.115	0.121	0.121	0.000	0.000	0.000	0.000
73	A	101	CYS	0	-0.024	0.017	7.805	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	102	THR	0	0.057	0.028	2.725	0.034	-0.533	1.039	0.027	-0.501	-0.002
75	A	103	VAL	0	0.014	-0.019	4.171	0.411	0.544	0.000	-0.019	-0.114	0.000
76	A	104	THR	0	0.030	-0.002	5.846	0.178	0.178	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.853	-0.918	7.523	-0.857	-0.857	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.003	-0.004	8.805	0.075	0.075	0.000	0.000	0.000	0.000
79	A	107	SER	0	-0.009	-0.014	10.324	0.076	0.076	0.000	0.000	0.000	0.000
80	A	108	ASP	-1	-0.883	-0.934	11.963	-0.117	-0.117	0.000	0.000	0.000	0.000
81	A	109	PHE	0	-0.043	-0.028	12.105	0.018	0.018	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.002	-0.016	13.868	0.025	0.025	0.000	0.000	0.000	0.000
83	A	111	GLN	0	0.015	0.022	16.079	0.027	0.027	0.000	0.000	0.000	0.000
84	A	112	ALA	0	0.058	0.036	17.901	0.012	0.012	0.000	0.000	0.000	0.000
85	A	113	MET	0	-0.084	-0.002	17.967	0.010	0.010	0.000	0.000	0.000	0.000
86	A	114	GLU	-1	-0.860	-0.938	20.661	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	115	HIS	0	-0.013	-0.016	22.139	0.002	0.002	0.000	0.000	0.000	0.000
88	A	116	THR	0	-0.043	-0.042	23.305	0.001	0.001	0.000	0.000	0.000	0.000
89	A	117	GLU	-1	-0.934	-0.956	25.241	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	118	VAL	0	0.014	0.010	26.944	0.004	0.004	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.017	-0.010	26.907	0.002	0.002	0.000	0.000	0.000	0.000
92	A	120	GLN	0	-0.048	-0.020	29.063	0.006	0.006	0.000	0.000	0.000	0.000
93	A	121	LEU	0	0.020	0.010	30.462	0.003	0.003	0.000	0.000	0.000	0.000
94	A	122	LEU	0	-0.077	-0.025	32.828	0.004	0.004	0.000	0.000	0.000	0.000
95	A	123	SER	0	-0.036	-0.019	33.622	0.001	0.001	0.000	0.000	0.000	0.000
96	A	124	PRO	0	-0.038	-0.009	35.846	0.000	0.000	0.000	0.000	0.000	0.000
97	A	125	NME	0	-0.011	-0.001	38.614	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ACE )