FMO DATABASE

FMODB ID: 3QZ1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-684659.75481
FMO2-HF: Nuclear repulsion	646043.318134
FMO2-HF: Total energy	-38616.436676
FMO2-MP2: Total energy	-38726.126438

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.
-8.703	-8.274	21.365	-8.74	-13.056	-0.056

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 : -0.018 / q_NPA : -0.011

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	0.000	0.005	2.254	2.152	-3.851	13.363	-2.784	-4.576	-0.012
4	A	32	ARG	1	0.889	0.948	2.384	1.770	3.273	0.929	-0.649	-1.783	0.001
5	A	33	LEU	0	0.002	0.020	3.983	0.575	0.877	0.002	-0.025	-0.279	0.000
6	A	34	ARG	1	0.984	0.983	6.132	0.089	0.089	0.000	0.000	0.000	0.000
7	A	35	GLU	-1	-0.818	-0.914	9.807	-0.874	-0.874	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.020	-0.008	12.056	0.029	0.029	0.000	0.000	0.000	0.000
9	A	37	LEU	0	-0.036	-0.011	7.925	0.058	0.058	0.000	0.000	0.000	0.000
10	A	38	LEU	0	0.072	0.040	7.384	0.093	0.093	0.000	0.000	0.000	0.000
11	A	39	ARG	1	0.947	0.971	10.598	0.335	0.335	0.000	0.000	0.000	0.000
12	A	40	ARG	1	0.924	0.970	14.107	0.096	0.096	0.000	0.000	0.000	0.000
13	A	41	LEU	0	0.012	-0.023	9.261	0.042	0.042	0.000	0.000	0.000	0.000
14	A	42	SER	0	-0.049	-0.019	12.755	0.006	0.006	0.000	0.000	0.000	0.000
15	A	43	GLU	-1	-0.888	-0.953	14.285	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	44	LEU	0	-0.035	-0.014	16.414	0.028	0.028	0.000	0.000	0.000	0.000
17	A	45	LEU	0	0.011	0.008	13.435	0.014	0.014	0.000	0.000	0.000	0.000
18	A	46	DAS	-1	-1.027	-1.000	17.131	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	47	GLN	0	-0.055	-0.032	19.451	0.037	0.037	0.000	0.000	0.000	0.000
20	A	48	ALA	0	0.062	0.039	20.521	0.017	0.017	0.000	0.000	0.000	0.000
21	A	49	PRO	0	-0.134	-0.037	22.377	0.000	0.000	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.846	-0.941	22.505	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	51	GLY	0	0.011	0.003	23.390	0.002	0.002	0.000	0.000	0.000	0.000
24	A	52	ARG	1	0.908	0.874	17.883	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	53	GLY	0	0.062	0.048	19.356	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	54	TRP	0	0.027	-0.008	15.344	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	55	ARG	1	0.991	0.993	16.176	0.184	0.184	0.000	0.000	0.000	0.000
28	A	56	ARG	1	0.912	0.991	18.813	0.067	0.067	0.000	0.000	0.000	0.000
29	A	57	LEU	0	0.015	-0.019	11.574	0.006	0.006	0.000	0.000	0.000	0.000
30	A	58	ALA	0	-0.016	-0.022	13.921	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	59	GLU	-1	-0.857	-0.900	14.962	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	60	LEU	0	-0.059	-0.033	15.524	0.023	0.023	0.000	0.000	0.000	0.000
33	A	61	ALA	0	0.000	0.014	11.674	0.036	0.036	0.000	0.000	0.000	0.000
34	A	62	GLY	0	0.003	-0.003	13.793	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	63	SER	0	-0.001	0.022	15.261	0.069	0.069	0.000	0.000	0.000	0.000
36	A	64	ARG	1	0.788	0.862	18.791	0.115	0.115	0.000	0.000	0.000	0.000
37	A	65	GLY	0	0.043	0.018	19.581	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	66	ARG	1	0.845	0.901	17.135	0.227	0.227	0.000	0.000	0.000	0.000
39	A	67	LEU	0	-0.009	0.014	14.790	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.877	0.919	7.067	0.563	0.563	0.000	0.000	0.000	0.000
41	A	69	LEU	0	0.052	0.034	10.827	0.033	0.033	0.000	0.000	0.000	0.000
42	A	70	SER	0	-0.006	0.007	14.146	0.088	0.088	0.000	0.000	0.000	0.000
43	A	71	CYS	0	0.046	0.009	17.368	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	72	LEU	0	0.094	0.044	19.602	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	73	ASP	-1	-0.901	-0.943	14.105	-0.532	-0.532	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.016	-0.026	15.033	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.906	-0.945	16.882	-0.251	-0.251	0.000	0.000	0.000	0.000
48	A	76	GLN	0	0.002	0.004	15.693	0.017	0.017	0.000	0.000	0.000	0.000
49	A	77	CYS	0	-0.159	-0.066	10.597	-0.249	-0.249	0.000	0.000	0.000	0.000
50	A	78	SER	0	0.035	0.010	16.552	0.028	0.028	0.000	0.000	0.000	0.000
51	A	79	LEU	0	-0.017	-0.020	20.020	0.024	0.024	0.000	0.000	0.000	0.000
52	A	80	LYS	1	0.917	0.967	15.398	0.544	0.544	0.000	0.000	0.000	0.000
53	A	81	VAL	0	-0.007	0.006	19.875	0.011	0.011	0.000	0.000	0.000	0.000
54	A	82	LEU	0	-0.029	-0.007	22.650	0.021	0.021	0.000	0.000	0.000	0.000
55	A	83	GLU	-1	-0.962	-0.975	20.398	-0.352	-0.352	0.000	0.000	0.000	0.000
56	A	84	PRO	0	-0.009	-0.009	23.613	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	85	GLU	-1	-0.960	-0.985	20.382	-0.274	-0.274	0.000	0.000	0.000	0.000
58	A	86	GLY	0	-0.015	0.020	19.413	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	87	SER	0	0.047	0.003	16.268	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	88	PRO	0	0.049	0.018	15.742	-0.082	-0.082	0.000	0.000	0.000	0.000
61	A	89	SER	0	0.044	0.016	14.065	-0.084	-0.084	0.000	0.000	0.000	0.000
62	A	90	LEU	0	0.019	0.021	10.733	-0.148	-0.148	0.000	0.000	0.000	0.000
63	A	92	LEU	0	0.037	0.002	10.449	-0.177	-0.177	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.014	0.006	8.026	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.939	0.972	6.086	0.358	0.358	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.056	0.034	5.810	-0.560	-0.560	0.000	0.000	0.000	0.000
67	A	96	MET	0	-0.013	-0.031	6.753	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	97	GLY	0	-0.034	-0.027	2.596	-0.661	-0.438	0.552	-0.271	-0.505	0.000
69	A	98	GLU	-1	-0.960	-0.985	2.760	-4.685	-3.928	0.874	-0.327	-1.305	-0.011
70	A	99	LYS	1	0.864	0.946	4.920	1.485	1.535	-0.001	-0.001	-0.047	0.000
71	A	100	GLY	0	-0.004	0.005	2.974	0.959	1.355	0.042	-0.143	-0.295	0.000
72	A	101	CYS	0	-0.013	0.035	3.447	0.222	1.141	0.029	-0.345	-0.603	-0.003
73	A	102	THR	0	0.069	0.026	2.285	-6.689	-4.318	5.566	-4.448	-3.490	-0.031
74	A	103	VAL	0	0.010	-0.017	3.301	-2.127	-2.216	0.009	0.253	-0.173	0.000
75	A	104	THR	0	0.018	-0.008	6.005	-0.452	-0.452	0.000	0.000	0.000	0.000
76	A	105	GLU	-1	-0.860	-0.919	6.637	0.576	0.576	0.000	0.000	0.000	0.000
77	A	106	LEU	0	0.000	-0.003	7.270	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.020	-0.019	8.898	-0.199	-0.199	0.000	0.000	0.000	0.000
79	A	108	ASP	-1	-0.879	-0.932	11.340	0.514	0.514	0.000	0.000	0.000	0.000
80	A	109	PHE	0	-0.032	-0.023	9.226	-0.095	-0.095	0.000	0.000	0.000	0.000
81	A	110	LEU	0	-0.016	-0.022	12.591	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	111	GLN	0	0.010	0.019	15.116	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.061	0.037	16.622	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	113	MET	0	-0.099	0.008	15.434	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	114	GLU	-1	-0.806	-0.898	19.052	0.103	0.103	0.000	0.000	0.000	0.000
86	A	115	HIS	0	-0.008	-0.016	20.907	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	116	THR	0	-0.042	-0.040	21.343	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	117	GLU	-1	-0.953	-0.960	23.459	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.009	0.006	25.202	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	119	LEU	0	-0.015	-0.008	25.523	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.049	-0.021	26.701	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.010	0.004	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	122	LEU	0	-0.074	-0.023	31.310	0.000	0.000	0.000	0.000	0.000	0.000
94	A	123	SER	0	-0.033	-0.015	31.767	0.004	0.004	0.000	0.000	0.000	0.000
95	A	124	PRO	0	-0.045	-0.009	33.896	-0.007	-0.007	0.000	0.000	0.000	0.000

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