FMO DATABASE

FMODB ID: YZ3K2

Calculation Name: 4MTX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MTX

Chain ID: C

ChEMBL ID:

UniProt ID: Q38846

Base Structure: X-ray

Registration Date: 2023-09-20

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-544008.571193
FMO2-HF: Nuclear repulsion	504315.231366
FMO2-HF: Total energy	-39693.339826
FMO2-MP2: Total energy	-39804.687109

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(C:310:ALA)

Summations of interaction energy for fragment #1(C:310:ALA)

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.
-9.152	-5.1	4.35	-3.62	-4.782	0.015

Interaction energy analysis for fragmet #1(C:310:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	C	312	ILE	0	0.031	0.015	2.670	-4.701	-1.260	0.939	-1.943	-2.437	0.013
4	C	313	LEU	0	-0.025	-0.019	2.068	-3.498	-3.140	3.409	-1.606	-2.161	0.002
5	C	314	GLU	-1	-0.881	-0.930	4.071	-1.199	-0.946	0.002	-0.071	-0.184	0.000
6	C	315	GLU	-1	-0.960	-0.976	6.233	0.944	0.944	0.000	0.000	0.000	0.000
7	C	316	SER	0	-0.004	-0.001	7.376	-0.274	-0.274	0.000	0.000	0.000	0.000
8	C	317	MET	0	-0.076	-0.028	8.023	-0.230	-0.230	0.000	0.000	0.000	0.000
9	C	318	HIS	0	0.032	0.009	9.716	-0.018	-0.018	0.000	0.000	0.000	0.000
10	C	319	ALA	0	0.010	0.019	11.868	-0.045	-0.045	0.000	0.000	0.000	0.000
11	C	320	ARG	1	0.830	0.897	11.779	-0.115	-0.115	0.000	0.000	0.000	0.000
12	C	321	ASP	-1	-0.798	-0.910	13.632	0.004	0.004	0.000	0.000	0.000	0.000
13	C	322	GLN	0	0.009	0.007	15.698	-0.037	-0.037	0.000	0.000	0.000	0.000
14	C	323	LEU	0	-0.006	-0.006	16.800	-0.019	-0.019	0.000	0.000	0.000	0.000
15	C	324	MET	0	-0.031	-0.006	17.346	-0.016	-0.016	0.000	0.000	0.000	0.000
16	C	325	GLU	-1	-0.919	-0.942	20.082	0.031	0.031	0.000	0.000	0.000	0.000
17	C	326	GLN	0	-0.053	-0.040	21.412	0.006	0.006	0.000	0.000	0.000	0.000
18	C	327	ASN	0	-0.067	-0.036	22.762	-0.015	-0.015	0.000	0.000	0.000	0.000
19	C	328	PHE	0	0.057	0.037	24.307	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	329	ALA	0	-0.010	-0.001	26.236	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	330	LEU	0	-0.011	-0.022	26.211	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	331	ASP	-1	-0.909	-0.942	28.344	0.039	0.039	0.000	0.000	0.000	0.000
23	C	332	LYS	1	0.938	0.962	30.136	-0.032	-0.032	0.000	0.000	0.000	0.000
24	C	333	ALA	0	0.001	0.001	31.988	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	334	ARG	1	0.862	0.914	33.130	-0.041	-0.041	0.000	0.000	0.000	0.000
26	C	335	GLN	0	-0.063	-0.034	32.573	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	336	GLU	-1	-0.929	-0.968	36.368	0.029	0.029	0.000	0.000	0.000	0.000
28	C	337	ALA	0	0.004	0.005	37.784	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	338	GLU	-1	-0.854	-0.907	39.040	0.029	0.029	0.000	0.000	0.000	0.000
30	C	339	MET	0	0.013	0.008	40.279	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	340	ALA	0	-0.008	-0.004	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	341	VAL	0	-0.028	-0.011	43.259	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	342	HIS	0	-0.033	-0.028	43.492	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	343	ALA	0	0.037	0.030	46.730	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	344	ARG	1	0.876	0.940	48.163	-0.026	-0.026	0.000	0.000	0.000	0.000
36	C	345	ASN	0	-0.006	-0.029	48.985	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	346	ASP	-1	-0.907	-0.947	51.102	0.016	0.016	0.000	0.000	0.000	0.000
38	C	347	PHE	0	-0.049	-0.034	52.605	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	348	LEU	0	-0.009	-0.008	52.972	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	349	ALA	0	0.018	0.004	55.771	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	350	VAL	0	0.015	0.011	56.995	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	351	MET	0	0.011	0.009	58.038	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	352	ASN	0	0.019	-0.002	60.007	0.000	0.000	0.000	0.000	0.000	0.000
44	C	353	HIS	0	-0.046	-0.026	61.828	0.000	0.000	0.000	0.000	0.000	0.000
45	C	354	GLU	-1	-0.929	-0.977	62.493	0.011	0.011	0.000	0.000	0.000	0.000
46	C	355	MET	0	-0.048	-0.010	62.075	0.000	0.000	0.000	0.000	0.000	0.000
47	C	356	ARG	1	0.909	0.948	65.794	-0.014	-0.014	0.000	0.000	0.000	0.000
48	C	357	THR	0	-0.004	0.008	67.875	0.000	0.000	0.000	0.000	0.000	0.000
49	C	358	PRO	0	-0.002	0.000	68.745	0.000	0.000	0.000	0.000	0.000	0.000
50	C	359	MET	0	0.012	0.021	69.854	0.000	0.000	0.000	0.000	0.000	0.000
51	C	360	HIS	0	0.016	0.017	72.283	0.000	0.000	0.000	0.000	0.000	0.000
52	C	361	ALA	0	0.008	-0.002	74.111	0.000	0.000	0.000	0.000	0.000	0.000
53	C	362	ILE	0	0.018	0.008	73.968	0.000	0.000	0.000	0.000	0.000	0.000
54	C	363	ILE	0	0.017	0.012	74.449	0.000	0.000	0.000	0.000	0.000	0.000
55	C	364	SER	0	-0.018	-0.008	77.969	0.000	0.000	0.000	0.000	0.000	0.000
56	C	365	LEU	0	-0.031	-0.017	79.182	0.000	0.000	0.000	0.000	0.000	0.000
57	C	366	SER	0	-0.024	-0.019	80.184	0.000	0.000	0.000	0.000	0.000	0.000
58	C	367	SER	0	-0.037	-0.035	81.642	0.000	0.000	0.000	0.000	0.000	0.000
59	C	368	LEU	0	0.025	0.015	84.199	0.000	0.000	0.000	0.000	0.000	0.000
60	C	369	LEU	0	-0.002	0.003	83.963	0.000	0.000	0.000	0.000	0.000	0.000
61	C	370	LEU	0	-0.029	0.003	84.928	0.000	0.000	0.000	0.000	0.000	0.000
62	C	371	GLU	-1	-0.925	-0.948	88.500	0.007	0.007	0.000	0.000	0.000	0.000
63	C	372	THR	0	-0.107	-0.051	90.356	0.000	0.000	0.000	0.000	0.000	0.000
64	C	373	GLU	-1	-0.957	-0.987	92.663	0.006	0.006	0.000	0.000	0.000	0.000
65	C	374	LEU	0	-0.059	-0.015	89.269	0.000	0.000	0.000	0.000	0.000	0.000
66	C	375	SER	0	0.011	-0.002	93.437	0.000	0.000	0.000	0.000	0.000	0.000
67	C	376	PRO	0	0.046	0.000	93.029	0.000	0.000	0.000	0.000	0.000	0.000
68	C	377	GLU	-1	-0.881	-0.946	91.000	0.008	0.008	0.000	0.000	0.000	0.000
69	C	378	GLN	0	0.031	0.012	89.184	0.000	0.000	0.000	0.000	0.000	0.000
70	C	379	ARG	1	0.885	0.955	88.126	-0.008	-0.008	0.000	0.000	0.000	0.000
71	C	380	VAL	0	0.047	0.027	86.615	0.000	0.000	0.000	0.000	0.000	0.000
72	C	381	MET	0	-0.045	-0.020	84.878	0.000	0.000	0.000	0.000	0.000	0.000
73	C	382	ILE	0	0.023	-0.001	83.505	0.000	0.000	0.000	0.000	0.000	0.000
74	C	383	GLU	-1	-0.905	-0.955	83.038	0.010	0.010	0.000	0.000	0.000	0.000
75	C	384	THR	0	-0.081	-0.044	80.020	0.000	0.000	0.000	0.000	0.000	0.000
76	C	385	ILE	0	0.026	0.028	78.695	0.000	0.000	0.000	0.000	0.000	0.000
77	C	386	LEU	0	0.024	0.037	77.987	0.000	0.000	0.000	0.000	0.000	0.000
78	C	387	LYS	1	0.948	0.970	77.865	-0.011	-0.011	0.000	0.000	0.000	0.000
79	C	388	SER	0	-0.034	-0.032	75.221	0.001	0.001	0.000	0.000	0.000	0.000
80	C	389	SER	0	0.002	-0.020	73.820	0.000	0.000	0.000	0.000	0.000	0.000
81	C	390	ASN	0	0.016	0.001	73.070	0.000	0.000	0.000	0.000	0.000	0.000
82	C	391	LEU	0	-0.036	-0.010	71.735	0.000	0.000	0.000	0.000	0.000	0.000
83	C	392	VAL	0	0.027	0.009	68.555	0.001	0.001	0.000	0.000	0.000	0.000
84	C	393	ALA	0	-0.002	0.003	68.345	0.000	0.000	0.000	0.000	0.000	0.000
85	C	394	THR	0	-0.025	-0.017	68.070	0.000	0.000	0.000	0.000	0.000	0.000
86	C	395	LEU	0	0.024	0.014	65.446	0.000	0.000	0.000	0.000	0.000	0.000
87	C	396	ILE	0	-0.032	-0.026	64.026	0.001	0.001	0.000	0.000	0.000	0.000
88	C	397	SER	0	-0.032	-0.019	62.965	0.000	0.000	0.000	0.000	0.000	0.000
89	C	398	ASP	-1	-0.886	-0.931	62.219	0.017	0.017	0.000	0.000	0.000	0.000
90	C	399	VAL	0	-0.049	-0.025	59.554	0.001	0.001	0.000	0.000	0.000	0.000
91	C	400	LEU	0	-0.047	-0.039	58.163	0.001	0.001	0.000	0.000	0.000	0.000
92	C	401	ASP	-1	-0.938	-0.950	57.285	0.019	0.019	0.000	0.000	0.000	0.000
93	C	402	LEU	0	-0.033	-0.025	56.196	0.001	0.001	0.000	0.000	0.000	0.000
94	C	403	SER	0	-0.065	-0.005	54.204	0.001	0.001	0.000	0.000	0.000	0.000
95	C	404	ARG	1	0.980	0.989	52.464	-0.019	-0.019	0.000	0.000	0.000	0.000
96	C	405	LEU	0	-0.031	-0.007	45.167	0.001	0.001	0.000	0.000	0.000	0.000
97	C	406	GLU	-1	-0.954	-0.960	46.901	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:310:ALA)