FMO DATABASE

FMODB ID: G5Y41

Calculation Name: 4MCT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MCT

Chain ID: A

ChEMBL ID:

UniProt ID: Q7A224

Base Structure: X-ray

Registration Date: 2023-09-22

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	92
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-579379.70518
FMO2-HF: Nuclear repulsion	543915.017799
FMO2-HF: Total energy	-35464.687381
FMO2-MP2: Total energy	-35567.970159

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-2.854	1.318	1.538	-2.417	-3.293	-0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.027

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	3	GLN	0	0.050	0.018	2.651	-4.526	-1.530	1.415	-2.132	-2.279	-0.006
4	A	4	PHE	0	0.027	0.021	3.075	-0.225	0.824	0.120	-0.259	-0.910	0.001
5	A	5	LYS	1	0.859	0.912	4.200	1.110	1.237	0.003	-0.026	-0.104	0.000
6	A	6	VAL	0	0.015	0.020	7.895	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.013	-0.012	9.973	0.202	0.202	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.060	0.059	13.473	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.016	-0.009	16.922	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.021	0.008	18.650	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.756	-0.874	15.804	-0.590	-0.590	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.092	-0.028	15.761	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.085	0.043	18.805	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.056	-0.026	22.314	0.031	0.031	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.913	0.947	15.962	0.532	0.532	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.874	-0.936	20.409	-0.469	-0.469	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.072	-0.053	23.067	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-1.001	-0.989	24.451	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.869	-0.931	23.344	-0.268	-0.268	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.098	-0.041	26.226	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.026	28.746	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.110	-0.069	29.984	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.060	0.026	30.223	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.081	0.023	30.458	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.936	0.960	31.232	0.138	0.138	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.954	0.992	34.269	0.179	0.179	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.096	0.040	27.935	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.036	-0.024	32.456	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.005	0.004	33.859	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.014	0.004	33.552	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.003	0.007	30.124	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.033	0.036	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.046	-0.029	32.355	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.076	0.038	35.434	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.069	0.011	34.103	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.027	0.038	33.068	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.048	-0.015	30.835	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.042	0.036	29.257	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.003	-0.019	28.256	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.895	0.924	27.757	0.182	0.182	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.006	0.014	23.825	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.012	-0.007	23.725	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.034	-0.013	23.213	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.021	0.012	21.138	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.907	0.947	22.034	0.217	0.217	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.007	-0.009	24.786	0.028	0.028	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.025	0.021	22.939	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	-0.007	21.863	0.035	0.035	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.024	0.005	24.209	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.079	0.033	26.864	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.026	0.011	28.270	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.041	-0.005	27.570	0.013	0.013	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.012	-0.021	25.442	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.033	0.012	26.918	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.847	0.921	30.082	0.208	0.208	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.016	0.006	24.773	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.007	0.009	26.911	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.050	-0.023	27.853	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.054	-0.025	29.839	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.022	-0.011	24.752	0.006	0.006	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.032	0.040	25.865	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.003	-0.013	21.149	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.005	-0.027	23.337	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.038	0.010	24.055	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.812	-0.903	22.541	-0.399	-0.399	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.059	-0.020	17.352	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.044	0.010	19.539	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.028	0.004	20.490	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.934	0.995	15.791	0.666	0.666	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.002	0.004	14.921	-0.094	-0.094	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.011	-0.018	15.949	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.003	-0.013	17.686	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.022	-0.018	12.521	0.072	0.072	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.021	-0.006	12.954	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.814	-0.907	14.463	-0.483	-0.483	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	-0.018	14.576	0.039	0.039	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.773	0.884	6.674	1.726	1.726	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.039	-0.019	12.474	0.113	0.113	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.013	0.004	15.451	0.067	0.067	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.785	-0.845	9.529	-0.822	-0.822	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.047	-0.029	12.901	0.067	0.067	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.055	-0.018	16.129	0.061	0.061	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.031	-0.020	19.179	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.836	-0.910	20.572	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.011	-0.029	21.669	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.073	-0.015	23.965	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.001	0.004	25.413	0.012	0.012	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.039	-0.025	25.237	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.011	-0.007	26.920	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.002	0.009	23.193	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.007	-0.008	26.998	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.002	0.008	28.260	0.000	0.000	0.000	0.000	0.000	0.000

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