FMO DATABASE

FMODB ID: XR198

Calculation Name: 3BFO-A-Xray13

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

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3BFO

Chain ID: A

ChEMBL ID: CHEMBL3632452

UniProt ID: Q9UDY8

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-602422.590599
FMO2-HF: Nuclear repulsion	567126.682154
FMO2-HF: Total energy	-35295.908445
FMO2-MP2: Total energy	-35396.987474

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:224:ACE)

Summations of interaction energy for fragment #1(A:224: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.
0.512	3.114	2.091	-2.573	-2.118	-0.01

Interaction energy analysis for fragmet #1(A:224:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.008

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	226	LYS	1	0.958	0.987	3.843	1.240	2.108	-0.011	-0.385	-0.471	0.000
4	A	227	LEU	0	0.008	0.031	6.934	-0.045	-0.045	0.000	0.000	0.000	0.000
5	A	228	GLN	0	-0.058	-0.046	8.954	0.048	0.048	0.000	0.000	0.000	0.000
6	A	229	ILE	0	0.039	0.024	12.153	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	230	CYS	0	-0.086	-0.043	14.022	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	231	VAL	0	-0.017	-0.001	16.817	0.018	0.018	0.000	0.000	0.000	0.000
9	A	232	GLU	-1	-0.803	-0.919	19.604	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	233	PRO	0	-0.024	0.005	21.929	0.005	0.005	0.000	0.000	0.000	0.000
11	A	234	THR	0	-0.042	-0.032	24.764	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	235	SER	0	0.030	0.016	28.350	0.003	0.003	0.000	0.000	0.000	0.000
13	A	236	GLN	0	-0.002	-0.005	30.849	0.001	0.001	0.000	0.000	0.000	0.000
14	A	237	LYS	1	0.939	0.981	34.303	0.040	0.040	0.000	0.000	0.000	0.000
15	A	238	LEU	0	-0.001	0.001	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	239	MET	0	0.069	0.046	39.069	0.001	0.001	0.000	0.000	0.000	0.000
17	A	240	PRO	0	0.026	-0.003	41.170	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	241	GLY	0	-0.032	-0.014	41.694	0.000	0.000	0.000	0.000	0.000	0.000
19	A	242	SER	0	-0.036	-0.013	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	243	THR	0	-0.015	-0.017	33.306	0.001	0.001	0.000	0.000	0.000	0.000
21	A	244	LEU	0	-0.035	-0.004	31.047	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	245	VAL	0	0.010	-0.009	27.963	0.001	0.001	0.000	0.000	0.000	0.000
23	A	246	LEU	0	-0.024	0.010	25.997	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	247	GLN	0	-0.003	-0.021	21.517	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	248	CYS	0	-0.023	0.007	18.742	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	249	VAL	0	-0.013	-0.011	15.425	0.008	0.008	0.000	0.000	0.000	0.000
27	A	250	ALA	0	0.056	0.029	12.242	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	251	VAL	0	-0.064	-0.022	9.738	0.026	0.026	0.000	0.000	0.000	0.000
29	A	252	GLY	0	0.069	0.018	6.433	0.048	0.048	0.000	0.000	0.000	0.000
30	A	253	SER	0	-0.098	-0.028	2.370	-0.461	0.249	1.190	-0.999	-0.900	0.001
31	A	254	PRO	0	0.098	0.018	2.796	-0.866	0.199	0.913	-1.188	-0.790	-0.011
32	A	255	ILE	0	-0.036	-0.007	5.321	-0.242	-0.283	-0.001	-0.001	0.043	0.000
33	A	256	PRO	0	-0.047	-0.011	8.240	0.084	0.084	0.000	0.000	0.000	0.000
34	A	257	HIS	0	-0.030	0.002	10.686	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	258	TYR	0	0.047	0.010	13.564	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	259	GLN	0	-0.031	-0.023	17.273	0.024	0.024	0.000	0.000	0.000	0.000
37	A	260	TRP	0	-0.023	-0.002	20.627	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	261	PHE	0	0.010	0.006	21.797	0.012	0.012	0.000	0.000	0.000	0.000
39	A	262	LYS	1	0.959	0.979	26.394	0.013	0.013	0.000	0.000	0.000	0.000
40	A	263	ASN	0	-0.014	-0.005	29.930	0.001	0.001	0.000	0.000	0.000	0.000
41	A	264	GLU	-1	-0.941	-0.980	29.218	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	265	LEU	0	-0.019	0.002	29.544	0.005	0.005	0.000	0.000	0.000	0.000
43	A	266	PRO	0	-0.005	0.008	25.520	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	267	LEU	0	-0.012	-0.009	26.608	0.002	0.002	0.000	0.000	0.000	0.000
45	A	268	THR	0	0.023	-0.017	26.409	0.000	0.000	0.000	0.000	0.000	0.000
46	A	269	HIS	0	-0.017	-0.010	25.119	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	270	GLU	-1	-0.874	-0.916	24.643	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	271	THR	0	-0.006	-0.007	19.575	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	272	LYS	1	0.921	0.961	19.113	0.011	0.011	0.000	0.000	0.000	0.000
50	A	273	LYS	1	0.994	1.000	14.610	0.159	0.159	0.000	0.000	0.000	0.000
51	A	274	LEU	0	-0.024	-0.009	19.781	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	275	TYR	0	0.018	0.023	23.583	0.008	0.008	0.000	0.000	0.000	0.000
53	A	276	MET	0	-0.032	-0.035	26.295	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	277	VAL	0	0.024	0.025	29.708	0.004	0.004	0.000	0.000	0.000	0.000
55	A	278	PRO	0	-0.012	-0.001	33.221	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	279	TYR	0	0.041	0.031	35.799	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	280	VAL	0	-0.087	-0.042	35.947	0.002	0.002	0.000	0.000	0.000	0.000
58	A	281	ASP	-1	-0.765	-0.896	38.604	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	282	LEU	0	-0.016	-0.023	39.623	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	283	GLU	-1	-0.969	-0.969	38.301	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	284	HIS	0	0.013	0.004	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	285	GLN	0	0.022	0.049	35.034	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	286	GLY	0	-0.003	-0.010	34.409	0.003	0.003	0.000	0.000	0.000	0.000
64	A	287	THR	0	0.009	0.014	29.938	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	288	TYR	0	-0.072	-0.079	27.433	0.005	0.005	0.000	0.000	0.000	0.000
66	A	289	TRP	0	-0.016	-0.015	21.807	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	290	CYS	0	-0.021	0.000	19.836	0.007	0.007	0.000	0.000	0.000	0.000
68	A	291	HIS	0	-0.015	-0.013	17.398	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	292	VAL	0	-0.005	-0.020	13.043	0.004	0.004	0.000	0.000	0.000	0.000
70	A	293	TYR	0	0.016	-0.005	12.580	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	294	ASN	0	0.019	-0.014	6.592	0.073	0.073	0.000	0.000	0.000	0.000
72	A	295	ASP	-1	-0.928	-0.957	7.953	0.767	0.767	0.000	0.000	0.000	0.000
73	A	296	ARG	1	0.803	0.883	5.296	0.303	0.303	0.000	0.000	0.000	0.000
74	A	297	ASP	-1	-0.788	-0.869	7.894	-0.441	-0.441	0.000	0.000	0.000	0.000
75	A	298	SER	0	0.001	-0.025	10.460	0.014	0.014	0.000	0.000	0.000	0.000
76	A	299	GLN	0	-0.041	-0.023	13.522	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	300	ASP	-1	-0.786	-0.857	15.905	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	301	SER	0	-0.048	-0.044	19.460	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	302	LYS	1	0.930	0.951	20.787	0.143	0.143	0.000	0.000	0.000	0.000
80	A	303	LYS	1	0.919	0.989	24.047	0.045	0.045	0.000	0.000	0.000	0.000
81	A	304	VAL	0	-0.019	-0.003	26.840	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	305	GLU	-1	-0.951	-0.976	29.286	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	306	ILE	0	-0.034	-0.013	30.996	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	307	ILE	0	-0.021	-0.014	34.375	0.003	0.003	0.000	0.000	0.000	0.000
85	A	308	ILE	0	-0.026	-0.022	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	309	ASP	-1	-0.910	-0.957	40.464	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	310	NME	0	-0.003	-0.004	43.849	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:224:ACE)