FMO DATABASE

FMODB ID: V5M11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-544188.795246
FMO2-HF: Nuclear repulsion	504494.983049
FMO2-HF: Total energy	-39693.812197
FMO2-MP2: Total energy	-39805.163911

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.
-8.608	-4.114	3.971	-3.575	-4.891	0.013

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 : 0.007 / 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	C	312	ILE	0	0.041	0.018	2.676	-3.939	-0.529	0.864	-1.906	-2.368	0.011
4	C	313	LEU	0	-0.020	-0.015	2.166	-3.702	-2.875	3.105	-1.603	-2.329	0.002
5	C	314	GLU	-1	-0.865	-0.916	4.038	-1.258	-1.001	0.002	-0.066	-0.194	0.000
6	C	315	GLU	-1	-0.947	-0.965	6.220	0.935	0.935	0.000	0.000	0.000	0.000
7	C	316	SER	0	-0.026	-0.007	7.339	-0.227	-0.227	0.000	0.000	0.000	0.000
8	C	317	MET	0	-0.057	-0.025	7.994	-0.221	-0.221	0.000	0.000	0.000	0.000
9	C	318	HIS	0	0.005	-0.016	9.696	-0.017	-0.017	0.000	0.000	0.000	0.000
10	C	319	ALA	0	-0.008	0.008	11.840	-0.044	-0.044	0.000	0.000	0.000	0.000
11	C	320	ARG	1	0.824	0.875	11.607	-0.165	-0.165	0.000	0.000	0.000	0.000
12	C	321	ASP	-1	-0.787	-0.888	13.507	0.038	0.038	0.000	0.000	0.000	0.000
13	C	322	GLN	0	-0.006	0.003	15.680	-0.040	-0.040	0.000	0.000	0.000	0.000
14	C	323	LEU	0	-0.004	-0.003	16.687	-0.019	-0.019	0.000	0.000	0.000	0.000
15	C	324	MET	0	-0.024	-0.002	17.320	-0.013	-0.013	0.000	0.000	0.000	0.000
16	C	325	GLU	-1	-0.915	-0.940	20.059	0.037	0.037	0.000	0.000	0.000	0.000
17	C	326	GLN	0	-0.046	-0.038	20.955	0.002	0.002	0.000	0.000	0.000	0.000
18	C	327	ASN	0	-0.060	-0.034	22.738	-0.013	-0.013	0.000	0.000	0.000	0.000
19	C	328	PHE	0	0.046	0.030	24.287	-0.008	-0.008	0.000	0.000	0.000	0.000
20	C	329	ALA	0	0.001	0.007	26.216	-0.006	-0.006	0.000	0.000	0.000	0.000
21	C	330	LEU	0	-0.015	-0.022	26.206	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	331	ASP	-1	-0.911	-0.932	28.381	0.050	0.050	0.000	0.000	0.000	0.000
23	C	332	LYS	1	0.839	0.887	30.112	-0.040	-0.040	0.000	0.000	0.000	0.000
24	C	333	ALA	0	-0.008	-0.003	31.963	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	334	ARG	1	0.823	0.896	33.040	-0.051	-0.051	0.000	0.000	0.000	0.000
26	C	335	GLN	0	-0.060	-0.040	32.531	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	336	GLU	-1	-0.830	-0.898	35.784	0.033	0.033	0.000	0.000	0.000	0.000
28	C	337	ALA	0	0.010	0.008	37.759	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	338	GLU	-1	-0.828	-0.897	38.802	0.036	0.036	0.000	0.000	0.000	0.000
30	C	339	MET	0	0.016	0.009	40.319	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	340	ALA	0	-0.008	-0.003	42.225	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	341	VAL	0	-0.025	-0.014	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	342	HIS	0	-0.034	-0.026	43.466	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	343	ALA	0	0.038	0.030	46.707	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	344	ARG	1	0.847	0.920	48.138	-0.030	-0.030	0.000	0.000	0.000	0.000
36	C	345	ASN	0	-0.010	-0.027	48.768	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	346	ASP	-1	-0.888	-0.938	50.821	0.020	0.020	0.000	0.000	0.000	0.000
38	C	347	PHE	0	-0.050	-0.036	52.583	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	348	LEU	0	-0.007	-0.003	53.062	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	349	ALA	0	0.016	0.003	55.744	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	350	VAL	0	0.013	0.008	57.179	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	351	MET	0	0.016	0.012	58.012	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	352	ASN	0	0.016	-0.005	59.985	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	353	HIS	0	-0.040	-0.016	61.803	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	354	GLU	-1	-0.932	-0.980	62.242	0.013	0.013	0.000	0.000	0.000	0.000
46	C	355	MET	0	-0.042	-0.008	62.082	0.000	0.000	0.000	0.000	0.000	0.000
47	C	356	ARG	1	0.907	0.939	65.832	-0.015	-0.015	0.000	0.000	0.000	0.000
48	C	357	THR	0	-0.001	0.009	67.744	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	358	PRO	0	-0.003	0.004	68.750	0.000	0.000	0.000	0.000	0.000	0.000
50	C	359	MET	0	0.015	0.017	69.804	0.000	0.000	0.000	0.000	0.000	0.000
51	C	360	HIS	0	0.016	0.017	72.259	0.000	0.000	0.000	0.000	0.000	0.000
52	C	361	ALA	0	0.005	0.001	74.086	0.000	0.000	0.000	0.000	0.000	0.000
53	C	362	ILE	0	0.024	0.010	73.691	0.000	0.000	0.000	0.000	0.000	0.000
54	C	363	ILE	0	0.019	0.025	74.357	0.000	0.000	0.000	0.000	0.000	0.000
55	C	364	SER	0	-0.031	-0.016	77.870	0.000	0.000	0.000	0.000	0.000	0.000
56	C	365	LEU	0	-0.025	-0.014	79.171	0.000	0.000	0.000	0.000	0.000	0.000
57	C	366	SER	0	-0.032	-0.033	80.071	0.000	0.000	0.000	0.000	0.000	0.000
58	C	367	SER	0	-0.045	-0.035	81.600	0.000	0.000	0.000	0.000	0.000	0.000
59	C	368	LEU	0	0.024	0.017	84.172	0.000	0.000	0.000	0.000	0.000	0.000
60	C	369	LEU	0	-0.007	0.001	83.960	0.000	0.000	0.000	0.000	0.000	0.000
61	C	370	LEU	0	-0.026	0.005	84.947	0.000	0.000	0.000	0.000	0.000	0.000
62	C	371	GLU	-1	-0.918	-0.946	88.473	0.008	0.008	0.000	0.000	0.000	0.000
63	C	372	THR	0	-0.107	-0.051	90.310	0.000	0.000	0.000	0.000	0.000	0.000
64	C	373	GLU	-1	-0.964	-0.991	92.637	0.007	0.007	0.000	0.000	0.000	0.000
65	C	374	LEU	0	-0.056	-0.011	89.210	0.000	0.000	0.000	0.000	0.000	0.000
66	C	375	SER	0	-0.012	-0.041	93.563	0.000	0.000	0.000	0.000	0.000	0.000
67	C	376	PRO	0	0.045	0.003	93.001	0.000	0.000	0.000	0.000	0.000	0.000
68	C	377	GLU	-1	-0.854	-0.911	91.030	0.009	0.009	0.000	0.000	0.000	0.000
69	C	378	GLN	0	0.041	0.020	89.164	0.000	0.000	0.000	0.000	0.000	0.000
70	C	379	ARG	1	0.873	0.948	88.098	-0.008	-0.008	0.000	0.000	0.000	0.000
71	C	380	VAL	0	0.048	0.027	86.718	0.000	0.000	0.000	0.000	0.000	0.000
72	C	381	MET	0	-0.047	-0.022	84.862	0.000	0.000	0.000	0.000	0.000	0.000
73	C	382	ILE	0	0.023	-0.002	83.482	0.000	0.000	0.000	0.000	0.000	0.000
74	C	383	GLU	-1	-0.903	-0.954	83.010	0.010	0.010	0.000	0.000	0.000	0.000
75	C	384	THR	0	-0.082	-0.041	80.002	0.001	0.001	0.000	0.000	0.000	0.000
76	C	385	ILE	0	0.030	0.038	78.534	0.000	0.000	0.000	0.000	0.000	0.000
77	C	386	LEU	0	0.030	0.043	77.959	0.000	0.000	0.000	0.000	0.000	0.000
78	C	387	LYS	1	0.943	0.966	77.836	-0.012	-0.012	0.000	0.000	0.000	0.000
79	C	388	SER	0	-0.035	-0.042	75.163	0.001	0.001	0.000	0.000	0.000	0.000
80	C	389	SER	0	0.001	-0.024	73.790	0.000	0.000	0.000	0.000	0.000	0.000
81	C	390	ASN	0	0.007	-0.005	73.041	0.000	0.000	0.000	0.000	0.000	0.000
82	C	391	LEU	0	-0.026	0.003	71.414	0.000	0.000	0.000	0.000	0.000	0.000
83	C	392	VAL	0	0.018	0.001	68.624	0.001	0.001	0.000	0.000	0.000	0.000
84	C	393	ALA	0	0.013	0.010	68.315	0.001	0.001	0.000	0.000	0.000	0.000
85	C	394	THR	0	-0.030	-0.024	68.041	0.000	0.000	0.000	0.000	0.000	0.000
86	C	395	LEU	0	0.020	0.017	65.195	0.001	0.001	0.000	0.000	0.000	0.000
87	C	396	ILE	0	-0.030	-0.023	63.914	0.001	0.001	0.000	0.000	0.000	0.000
88	C	397	SER	0	-0.029	-0.019	62.936	0.000	0.000	0.000	0.000	0.000	0.000
89	C	398	ASP	-1	-0.892	-0.938	62.189	0.019	0.019	0.000	0.000	0.000	0.000
90	C	399	VAL	0	-0.045	-0.017	59.657	0.001	0.001	0.000	0.000	0.000	0.000
91	C	400	LEU	0	-0.049	-0.022	58.147	0.001	0.001	0.000	0.000	0.000	0.000
92	C	401	ASP	-1	-0.926	-0.946	57.256	0.023	0.023	0.000	0.000	0.000	0.000
93	C	402	LEU	0	-0.018	-0.015	56.165	0.001	0.001	0.000	0.000	0.000	0.000
94	C	403	SER	0	-0.077	-0.031	54.141	0.001	0.001	0.000	0.000	0.000	0.000
95	C	404	ARG	1	0.872	0.925	52.428	-0.023	-0.023	0.000	0.000	0.000	0.000
96	C	405	LEU	0	-0.035	-0.011	45.216	0.001	0.001	0.000	0.000	0.000	0.000
97	C	406	GLU	-1	-0.835	-0.885	46.780	0.025	0.025	0.000	0.000	0.000	0.000

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