FMO DATABASE

FMODB ID: 9G712

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	OptAll
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	-686981.883974
FMO2-HF: Nuclear repulsion	648363.907201
FMO2-HF: Total energy	-38617.976773
FMO2-MP2: Total energy	-38727.55802

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.
-12.085	-2.712	4.707	-5.588	-8.493	-0.032

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 : 0.003 / q_NPA : -0.007

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	-0.074	-0.047	2.797	-2.719	-0.447	0.276	-0.917	-1.631	-0.003
4	A	32	ARG	1	0.870	0.936	2.656	3.058	4.162	0.236	-0.330	-1.010	0.000
5	A	33	LEU	0	-0.007	0.019	4.193	0.688	0.999	-0.001	-0.040	-0.270	0.000
6	A	34	ARG	1	0.971	0.978	6.096	-0.363	-0.363	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.756	-0.857	9.743	-0.654	-0.654	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.004	-0.011	12.091	0.058	0.058	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.024	0.003	8.092	0.047	0.047	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.033	0.021	7.510	0.117	0.117	0.000	0.000	0.000	0.000
11	A	39	ARG	1	0.826	0.888	10.742	0.159	0.159	0.000	0.000	0.000	0.000
12	A	40	ARG	1	0.841	0.918	14.112	-0.152	-0.152	0.000	0.000	0.000	0.000
13	A	41	LEU	0	0.011	-0.020	9.658	0.041	0.041	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.020	-0.021	13.061	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	43	GLU	-1	-0.782	-0.857	14.465	0.058	0.058	0.000	0.000	0.000	0.000
16	A	44	LEU	0	-0.046	-0.017	16.219	0.008	0.008	0.000	0.000	0.000	0.000
17	A	45	LEU	0	0.002	0.010	12.936	0.023	0.023	0.000	0.000	0.000	0.000
18	A	46	DAS	-1	-0.801	-0.890	17.238	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	47	GLN	0	-0.100	-0.052	19.937	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	48	ALA	0	-0.001	0.013	20.391	0.029	0.029	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.020	-0.008	22.414	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.811	-0.895	22.344	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	51	GLY	0	-0.003	-0.001	23.216	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	52	ARG	1	0.817	0.859	18.491	-0.281	-0.281	0.000	0.000	0.000	0.000
25	A	53	GLY	0	0.058	0.040	18.654	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	54	TRP	0	-0.015	-0.023	15.702	0.010	0.010	0.000	0.000	0.000	0.000
27	A	55	ARG	1	0.862	0.927	16.448	0.053	0.053	0.000	0.000	0.000	0.000
28	A	56	ARG	1	0.886	0.942	18.688	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	57	LEU	0	0.018	-0.002	11.333	0.018	0.018	0.000	0.000	0.000	0.000
30	A	58	ALA	0	0.013	-0.012	14.188	0.018	0.018	0.000	0.000	0.000	0.000
31	A	59	GLU	-1	-0.839	-0.883	15.186	0.065	0.065	0.000	0.000	0.000	0.000
32	A	60	LEU	0	-0.015	0.000	14.600	0.002	0.002	0.000	0.000	0.000	0.000
33	A	61	ALA	0	-0.011	0.003	11.630	0.021	0.021	0.000	0.000	0.000	0.000
34	A	62	GLY	0	-0.012	-0.026	13.201	-0.100	-0.100	0.000	0.000	0.000	0.000
35	A	63	SER	0	-0.012	0.023	15.710	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.783	0.855	19.301	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.035	0.021	19.181	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	66	ARG	1	0.843	0.895	17.487	0.139	0.139	0.000	0.000	0.000	0.000
39	A	67	LEU	0	-0.015	0.017	15.133	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.866	0.923	7.714	0.257	0.257	0.000	0.000	0.000	0.000
41	A	69	LEU	0	0.063	0.033	11.800	0.005	0.005	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.024	-0.013	14.330	0.081	0.081	0.000	0.000	0.000	0.000
43	A	71	CYS	0	0.028	0.002	17.681	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	72	LEU	0	0.133	0.068	19.435	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	73	ASP	-1	-0.825	-0.883	14.148	-0.519	-0.519	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.002	-0.011	14.997	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.919	-0.957	17.170	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	76	GLN	0	-0.030	-0.014	15.781	0.004	0.004	0.000	0.000	0.000	0.000
49	A	77	CYS	0	-0.090	-0.038	10.952	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.028	-0.005	16.768	0.038	0.038	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.005	0.001	20.334	0.026	0.026	0.000	0.000	0.000	0.000
52	A	80	LYS	1	0.806	0.903	16.081	0.358	0.358	0.000	0.000	0.000	0.000
53	A	81	VAL	0	0.029	0.021	20.000	0.007	0.007	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.037	-0.010	22.900	0.019	0.019	0.000	0.000	0.000	0.000
55	A	83	GLU	-1	-0.868	-0.922	19.995	-0.315	-0.315	0.000	0.000	0.000	0.000
56	A	84	PRO	0	-0.013	-0.029	23.680	0.004	0.004	0.000	0.000	0.000	0.000
57	A	85	GLU	-1	-0.862	-0.909	20.180	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	86	GLY	0	-0.005	0.020	19.284	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.035	0.007	17.007	0.016	0.016	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.001	-0.003	16.287	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	89	SER	0	-0.010	-0.043	14.417	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.027	-0.009	11.580	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.021	0.011	10.498	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.020	0.003	8.493	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.843	0.895	6.063	0.630	0.630	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.063	0.033	5.853	-0.550	-0.550	0.000	0.000	0.000	0.000
67	A	96	MET	0	-0.010	-0.021	7.278	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	97	GLY	0	-0.031	-0.006	3.192	-0.225	0.090	0.131	-0.142	-0.304	0.001
69	A	98	GLU	-1	-0.881	-0.932	2.826	-4.880	-3.582	0.671	-0.708	-1.261	-0.010
70	A	99	LYS	1	0.812	0.906	5.348	1.001	1.037	-0.001	-0.002	-0.032	0.000
71	A	100	GLY	0	0.007	0.003	3.415	0.380	0.564	0.012	-0.039	-0.158	0.000
72	A	101	CYS	0	-0.064	0.000	3.760	0.457	1.093	0.013	-0.218	-0.432	-0.001
73	A	102	THR	0	0.014	-0.035	2.416	-4.450	-1.504	3.361	-3.248	-3.059	-0.020
74	A	103	VAL	0	0.033	-0.008	3.463	-3.483	-3.244	0.010	0.057	-0.307	0.001
75	A	104	THR	0	0.015	0.018	5.881	-1.201	-1.169	-0.001	-0.001	-0.029	0.000
76	A	105	GLU	-1	-0.746	-0.837	6.029	1.782	1.782	0.000	0.000	0.000	0.000
77	A	106	LEU	0	0.001	-0.002	7.245	-0.510	-0.510	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.042	-0.032	8.910	-0.438	-0.438	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.879	-0.933	11.341	0.986	0.986	0.000	0.000	0.000	0.000
80	A	109	PHE	0	-0.029	-0.038	8.980	-0.179	-0.179	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.024	-0.018	12.360	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	111	GLN	0	0.025	0.023	14.990	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.038	0.015	16.489	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	113	MET	0	-0.058	0.025	15.142	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.826	-0.894	19.200	0.346	0.346	0.000	0.000	0.000	0.000
86	A	115	HIS	0	-0.025	-0.020	21.087	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	116	THR	0	-0.031	-0.046	21.140	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.859	-0.921	23.197	0.181	0.181	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.009	-0.008	24.893	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	119	LEU	0	0.011	-0.001	26.540	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.035	0.002	26.863	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.031	-0.012	28.946	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	122	LEU	0	-0.045	-0.013	31.265	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	123	SER	0	-0.047	-0.026	31.048	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	124	PRO	0	-0.052	-0.017	33.546	-0.010	-0.010	0.000	0.000	0.000	0.000

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