FMO DATABASE

FMODB ID: LJGK9

Calculation Name: 2G7R-A-Xray372

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: 2023-03-13

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	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	95
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685192.906842
FMO2-HF: Nuclear repulsion	646575.558698
FMO2-HF: Total energy	-38617.348144
FMO2-MP2: Total energy	-38726.993531

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:29:THR)

Summations of interaction energy for fragment #1(A:29:THR)

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.
-14.126	-5.836	9.56	-6.907	-10.943	-0.049

Interaction energy analysis for fragmet #1(A:29:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.016

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	31	ASN	0	-0.028	-0.006	2.341	-2.442	-0.155	1.543	-1.314	-2.516	-0.004
4	A	32	ARG	1	0.887	0.948	2.772	1.639	3.018	0.254	-0.402	-1.231	0.000
5	A	33	LEU	0	0.008	0.028	3.995	0.646	0.997	0.001	-0.052	-0.300	0.000
6	A	34	ARG	1	0.976	0.980	6.099	-0.312	-0.312	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.755	-0.865	9.778	-0.621	-0.621	0.000	0.000	0.000	0.000
8	A	36	PRO	0	0.003	-0.006	12.471	0.011	0.011	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.035	0.002	8.021	0.032	0.032	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.069	0.034	7.311	0.051	0.051	0.000	0.000	0.000	0.000
11	A	39	ARG	1	0.858	0.911	10.805	0.208	0.208	0.000	0.000	0.000	0.000
12	A	40	ARG	1	0.840	0.905	14.329	0.001	0.001	0.000	0.000	0.000	0.000
13	A	41	LEU	0	0.012	-0.023	9.631	0.031	0.031	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.034	-0.024	12.946	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	43	GLU	-1	-0.799	-0.864	14.408	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	44	LEU	0	-0.055	-0.022	16.346	0.021	0.021	0.000	0.000	0.000	0.000
17	A	45	LEU	0	0.036	0.023	13.337	0.007	0.007	0.000	0.000	0.000	0.000
18	A	46	DAS	-1	-0.841	-0.900	17.202	-0.272	-0.272	0.000	0.000	0.000	0.000
19	A	47	GLN	0	-0.106	-0.065	19.687	0.035	0.035	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.048	0.036	20.591	0.017	0.017	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.125	-0.040	22.225	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.834	-0.938	22.527	-0.203	-0.203	0.000	0.000	0.000	0.000
23	A	51	GLY	0	0.005	0.007	23.478	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	52	ARG	1	0.922	0.895	18.244	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	53	GLY	0	0.040	0.040	19.495	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	54	TRP	0	-0.003	-0.019	15.699	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	55	ARG	1	0.954	0.973	16.476	0.192	0.192	0.000	0.000	0.000	0.000
28	A	56	ARG	1	0.873	0.960	18.890	0.117	0.117	0.000	0.000	0.000	0.000
29	A	57	LEU	0	0.006	-0.027	11.542	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	58	ALA	0	-0.021	-0.023	13.910	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	59	GLU	-1	-0.848	-0.884	14.976	-0.216	-0.216	0.000	0.000	0.000	0.000
32	A	60	LEU	0	-0.056	-0.029	15.020	0.007	0.007	0.000	0.000	0.000	0.000
33	A	61	ALA	0	0.004	0.015	11.592	0.006	0.006	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.014	-0.005	13.751	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	63	SER	0	-0.010	0.024	15.200	0.071	0.071	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.807	0.862	18.690	0.220	0.220	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.041	0.018	19.496	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	66	ARG	1	0.850	0.903	17.086	0.352	0.352	0.000	0.000	0.000	0.000
39	A	67	LEU	0	-0.016	0.014	15.015	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.860	0.918	7.267	1.289	1.289	0.000	0.000	0.000	0.000
41	A	69	LEU	0	0.040	0.030	11.160	0.069	0.069	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.002	-0.017	13.882	0.094	0.094	0.000	0.000	0.000	0.000
43	A	71	CYS	0	0.048	0.013	17.442	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	72	LEU	0	0.112	0.053	19.470	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	73	ASP	-1	-0.854	-0.897	14.127	-0.676	-0.676	0.000	0.000	0.000	0.000
46	A	74	LEU	0	0.005	-0.013	14.969	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.919	-0.947	17.087	-0.272	-0.272	0.000	0.000	0.000	0.000
48	A	76	GLN	0	-0.002	0.003	15.780	0.026	0.026	0.000	0.000	0.000	0.000
49	A	77	CYS	0	-0.106	-0.039	10.657	-0.203	-0.203	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.065	0.030	16.670	0.035	0.035	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.025	-0.024	20.168	0.027	0.027	0.000	0.000	0.000	0.000
52	A	80	LYS	1	0.873	0.945	16.043	0.444	0.444	0.000	0.000	0.000	0.000
53	A	81	VAL	0	0.000	0.006	19.917	0.016	0.016	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.035	-0.011	22.721	0.021	0.021	0.000	0.000	0.000	0.000
55	A	83	GLU	-1	-0.943	-0.966	20.211	-0.311	-0.311	0.000	0.000	0.000	0.000
56	A	84	PRO	0	-0.007	-0.012	23.606	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	GLU	-1	-0.885	-0.930	20.258	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	86	GLY	0	-0.011	0.015	19.391	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.046	0.001	16.615	0.001	0.001	0.000	0.000	0.000	0.000
60	A	88	PRO	0	0.016	0.008	15.805	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	89	SER	0	-0.015	-0.026	14.268	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	90	LEU	0	0.005	0.004	10.995	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.016	-0.004	10.550	-0.170	-0.170	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.015	0.006	8.192	-0.180	-0.180	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.844	0.904	6.089	0.345	0.345	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.057	0.034	5.867	-0.499	-0.499	0.000	0.000	0.000	0.000
67	A	96	MET	0	-0.026	-0.032	6.912	-0.128	-0.128	0.000	0.000	0.000	0.000
68	A	97	GLY	0	-0.029	-0.033	2.952	-0.739	-0.496	0.351	-0.169	-0.426	0.001
69	A	98	GLU	-1	-0.949	-0.979	2.599	-4.840	-4.313	2.080	-0.707	-1.900	-0.016
70	A	99	LYS	1	0.814	0.910	4.950	1.171	1.233	-0.001	-0.004	-0.057	0.000
71	A	100	GLY	0	-0.011	0.000	3.157	0.710	1.023	0.051	-0.088	-0.276	0.000
72	A	101	CYS	0	-0.024	0.029	3.399	-0.426	0.392	0.040	-0.313	-0.545	-0.002
73	A	102	THR	0	-0.019	-0.047	2.301	-4.903	-2.534	5.231	-4.068	-3.531	-0.028
74	A	103	VAL	0	0.040	-0.012	3.335	-1.903	-1.962	0.010	0.210	-0.161	0.000
75	A	104	THR	0	0.020	0.005	6.077	-0.525	-0.525	0.000	0.000	0.000	0.000
76	A	105	GLU	-1	-0.775	-0.848	5.827	-1.031	-1.031	0.000	0.000	0.000	0.000
77	A	106	LEU	0	0.002	-0.004	7.317	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.043	-0.026	8.951	-0.175	-0.175	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.869	-0.932	11.371	0.300	0.300	0.000	0.000	0.000	0.000
80	A	109	PHE	0	-0.032	-0.024	9.070	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.008	-0.018	12.546	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	111	GLN	0	0.005	0.020	15.172	-0.039	-0.039	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.071	0.038	16.666	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	113	MET	0	-0.075	0.006	14.983	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.807	-0.889	19.099	0.095	0.095	0.000	0.000	0.000	0.000
86	A	115	HIS	0	-0.038	-0.027	20.949	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	116	THR	0	-0.049	-0.044	21.289	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.923	-0.950	23.506	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.016	0.004	25.250	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.006	0.001	26.479	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.040	0.000	26.977	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.003	0.002	28.924	0.000	0.000	0.000	0.000	0.000	0.000
93	A	122	LEU	0	-0.073	-0.025	31.356	0.002	0.002	0.000	0.000	0.000	0.000
94	A	123	SER	0	-0.033	-0.027	31.436	0.002	0.002	0.000	0.000	0.000	0.000
95	A	124	PRO	0	-0.056	-0.016	33.931	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:THR)