FMO DATABASE

FMODB ID: 17RGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-545567.913957
FMO2-HF: Nuclear repulsion	505873.941272
FMO2-HF: Total energy	-39693.972685
FMO2-MP2: Total energy	-39805.330123

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.
-5.253	-1.112	0.579	-1.817	-2.903	0.004

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 : 0.002 / 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	0.048	0.029	3.100	-2.474	0.248	0.142	-1.298	-1.566	0.005
4	C	313	LEU	0	-0.009	-0.008	2.577	-2.300	-1.087	0.438	-0.464	-1.187	-0.001
5	C	314	GLU	-1	-0.877	-0.918	4.496	-1.088	-0.882	-0.001	-0.055	-0.150	0.000
6	C	315	GLU	-1	-0.953	-0.974	6.518	0.866	0.866	0.000	0.000	0.000	0.000
7	C	316	SER	0	-0.030	-0.015	7.788	-0.116	-0.116	0.000	0.000	0.000	0.000
8	C	317	MET	0	-0.038	-0.015	8.450	-0.107	-0.107	0.000	0.000	0.000	0.000
9	C	318	HIS	0	-0.009	-0.023	10.203	0.042	0.042	0.000	0.000	0.000	0.000
10	C	319	ALA	0	-0.012	-0.005	12.140	-0.011	-0.011	0.000	0.000	0.000	0.000
11	C	320	ARG	1	0.807	0.869	12.053	-0.047	-0.047	0.000	0.000	0.000	0.000
12	C	321	ASP	-1	-0.769	-0.871	14.140	-0.025	-0.025	0.000	0.000	0.000	0.000
13	C	322	GLN	0	-0.015	0.000	16.267	-0.025	-0.025	0.000	0.000	0.000	0.000
14	C	323	LEU	0	-0.003	-0.004	16.969	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	324	MET	0	-0.045	-0.016	17.758	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	325	GLU	-1	-0.903	-0.936	20.413	0.008	0.008	0.000	0.000	0.000	0.000
17	C	326	GLN	0	-0.043	-0.036	21.082	0.002	0.002	0.000	0.000	0.000	0.000
18	C	327	ASN	0	-0.046	-0.021	23.137	-0.005	-0.005	0.000	0.000	0.000	0.000
19	C	328	PHE	0	0.021	0.014	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	329	ALA	0	0.007	-0.001	26.481	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	330	LEU	0	-0.029	-0.019	26.336	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	331	ASP	-1	-0.832	-0.908	28.974	0.035	0.035	0.000	0.000	0.000	0.000
23	C	332	LYS	1	0.823	0.903	30.631	-0.022	-0.022	0.000	0.000	0.000	0.000
24	C	333	ALA	0	0.017	0.008	32.420	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	334	ARG	1	0.761	0.869	32.959	-0.036	-0.036	0.000	0.000	0.000	0.000
26	C	335	GLN	0	-0.038	-0.034	32.920	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	336	GLU	-1	-0.821	-0.890	35.960	0.018	0.018	0.000	0.000	0.000	0.000
28	C	337	ALA	0	-0.012	-0.007	38.105	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	338	GLU	-1	-0.832	-0.903	38.658	0.027	0.027	0.000	0.000	0.000	0.000
30	C	339	MET	0	-0.005	0.001	40.840	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	340	ALA	0	-0.010	-0.008	42.598	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	341	VAL	0	-0.020	-0.011	43.618	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	342	HIS	0	-0.046	-0.025	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	343	ALA	0	0.061	0.032	47.131	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	344	ARG	1	0.818	0.904	48.474	-0.022	-0.022	0.000	0.000	0.000	0.000
36	C	345	ASN	0	0.008	-0.008	48.911	0.000	0.000	0.000	0.000	0.000	0.000
37	C	346	ASP	-1	-0.890	-0.940	50.860	0.014	0.014	0.000	0.000	0.000	0.000
38	C	347	PHE	0	-0.038	-0.026	52.962	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	348	LEU	0	-0.008	0.000	53.310	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	349	ALA	0	0.015	0.006	56.061	0.000	0.000	0.000	0.000	0.000	0.000
41	C	350	VAL	0	-0.017	-0.008	57.440	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	351	MET	0	0.013	0.007	58.356	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	352	ASN	0	0.032	0.006	60.392	0.000	0.000	0.000	0.000	0.000	0.000
44	C	353	HIS	0	-0.015	0.000	62.303	0.000	0.000	0.000	0.000	0.000	0.000
45	C	354	GLU	-1	-0.905	-0.965	62.285	0.008	0.008	0.000	0.000	0.000	0.000
46	C	355	MET	0	-0.043	-0.011	62.369	0.000	0.000	0.000	0.000	0.000	0.000
47	C	356	ARG	1	0.894	0.928	66.177	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	357	THR	0	-0.018	-0.001	67.776	0.000	0.000	0.000	0.000	0.000	0.000
49	C	358	PRO	0	-0.017	-0.006	68.902	0.000	0.000	0.000	0.000	0.000	0.000
50	C	359	MET	0	0.007	0.014	70.101	0.000	0.000	0.000	0.000	0.000	0.000
51	C	360	HIS	0	0.042	0.020	72.362	0.000	0.000	0.000	0.000	0.000	0.000
52	C	361	ALA	0	-0.004	0.010	74.278	0.000	0.000	0.000	0.000	0.000	0.000
53	C	362	ILE	0	0.019	0.007	73.934	0.000	0.000	0.000	0.000	0.000	0.000
54	C	363	ILE	0	0.013	0.020	74.392	0.000	0.000	0.000	0.000	0.000	0.000
55	C	364	SER	0	-0.022	-0.010	77.994	0.000	0.000	0.000	0.000	0.000	0.000
56	C	365	LEU	0	-0.025	-0.016	79.333	0.000	0.000	0.000	0.000	0.000	0.000
57	C	366	SER	0	-0.025	-0.032	80.288	0.000	0.000	0.000	0.000	0.000	0.000
58	C	367	SER	0	-0.053	-0.042	81.698	0.000	0.000	0.000	0.000	0.000	0.000
59	C	368	LEU	0	0.011	0.011	84.195	0.000	0.000	0.000	0.000	0.000	0.000
60	C	369	LEU	0	-0.007	-0.002	84.344	0.000	0.000	0.000	0.000	0.000	0.000
61	C	370	LEU	0	-0.030	0.009	85.219	0.000	0.000	0.000	0.000	0.000	0.000
62	C	371	GLU	-1	-0.902	-0.940	88.711	0.006	0.006	0.000	0.000	0.000	0.000
63	C	372	THR	0	-0.110	-0.063	90.609	0.000	0.000	0.000	0.000	0.000	0.000
64	C	373	GLU	-1	-0.955	-0.983	92.919	0.005	0.005	0.000	0.000	0.000	0.000
65	C	374	LEU	0	-0.050	-0.021	89.743	0.000	0.000	0.000	0.000	0.000	0.000
66	C	375	SER	0	-0.025	-0.040	93.913	0.000	0.000	0.000	0.000	0.000	0.000
67	C	376	PRO	0	0.034	0.000	93.138	0.000	0.000	0.000	0.000	0.000	0.000
68	C	377	GLU	-1	-0.839	-0.895	91.023	0.006	0.006	0.000	0.000	0.000	0.000
69	C	378	GLN	0	0.030	0.011	89.265	0.000	0.000	0.000	0.000	0.000	0.000
70	C	379	ARG	1	0.869	0.948	88.267	-0.006	-0.006	0.000	0.000	0.000	0.000
71	C	380	VAL	0	0.060	0.031	87.077	0.000	0.000	0.000	0.000	0.000	0.000
72	C	381	MET	0	-0.054	-0.021	84.998	0.000	0.000	0.000	0.000	0.000	0.000
73	C	382	ILE	0	0.042	0.017	83.627	0.000	0.000	0.000	0.000	0.000	0.000
74	C	383	GLU	-1	-0.874	-0.947	83.197	0.008	0.008	0.000	0.000	0.000	0.000
75	C	384	THR	0	-0.066	-0.047	80.545	0.000	0.000	0.000	0.000	0.000	0.000
76	C	385	ILE	0	0.021	0.034	78.807	0.000	0.000	0.000	0.000	0.000	0.000
77	C	386	LEU	0	0.022	0.034	78.324	0.000	0.000	0.000	0.000	0.000	0.000
78	C	387	LYS	1	0.879	0.938	78.119	-0.008	-0.008	0.000	0.000	0.000	0.000
79	C	388	SER	0	-0.023	-0.030	75.505	0.000	0.000	0.000	0.000	0.000	0.000
80	C	389	SER	0	-0.005	-0.025	74.113	0.000	0.000	0.000	0.000	0.000	0.000
81	C	390	ASN	0	0.027	0.007	73.371	0.000	0.000	0.000	0.000	0.000	0.000
82	C	391	LEU	0	-0.015	0.012	71.596	0.000	0.000	0.000	0.000	0.000	0.000
83	C	392	VAL	0	0.016	0.002	69.028	0.000	0.000	0.000	0.000	0.000	0.000
84	C	393	ALA	0	0.014	0.007	68.612	0.000	0.000	0.000	0.000	0.000	0.000
85	C	394	THR	0	-0.055	-0.027	68.375	0.000	0.000	0.000	0.000	0.000	0.000
86	C	395	LEU	0	0.034	0.013	65.213	0.000	0.000	0.000	0.000	0.000	0.000
87	C	396	ILE	0	-0.019	-0.010	64.025	0.001	0.001	0.000	0.000	0.000	0.000
88	C	397	SER	0	-0.009	-0.002	63.011	0.000	0.000	0.000	0.000	0.000	0.000
89	C	398	ASP	-1	-0.911	-0.949	62.344	0.015	0.015	0.000	0.000	0.000	0.000
90	C	399	VAL	0	-0.035	-0.024	59.691	0.001	0.001	0.000	0.000	0.000	0.000
91	C	400	LEU	0	-0.035	-0.009	58.508	0.001	0.001	0.000	0.000	0.000	0.000
92	C	401	ASP	-1	-0.863	-0.919	57.698	0.018	0.018	0.000	0.000	0.000	0.000
93	C	402	LEU	0	-0.007	-0.009	56.284	0.001	0.001	0.000	0.000	0.000	0.000
94	C	403	SER	0	-0.070	-0.032	54.410	0.001	0.001	0.000	0.000	0.000	0.000
95	C	404	ARG	1	0.790	0.885	52.664	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	405	LEU	0	-0.048	-0.031	45.388	0.001	0.001	0.000	0.000	0.000	0.000
97	C	406	GLU	-1	-0.846	-0.887	47.617	0.020	0.020	0.000	0.000	0.000	0.000

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