FMO DATABASE

FMODB ID: 1N63Z

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:

Apendix: None

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	92
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-578146.025738
FMO2-HF: Nuclear repulsion	542681.505046
FMO2-HF: Total energy	-35464.520692
FMO2-MP2: Total energy	-35567.831166

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.
-3.23	1.164	1.602	-2.641	-3.358	-0.006

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 : 0.044 / q_NPA : 0.029

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	0.041	0.020	2.618	-5.146	-1.904	1.508	-2.368	-2.383	-0.007
4	A	4	PHE	0	0.031	0.023	3.109	-0.272	0.756	0.092	-0.249	-0.872	0.001
5	A	5	LYS	1	0.925	0.947	4.184	1.089	1.213	0.002	-0.024	-0.103	0.000
6	A	6	VAL	0	0.006	0.002	7.858	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.011	-0.005	10.198	0.189	0.189	0.000	0.000	0.000	0.000
8	A	8	HIS	0	0.070	0.060	13.688	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.032	0.001	17.043	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.025	0.014	18.793	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.762	-0.880	16.466	-0.548	-0.548	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.089	-0.041	15.720	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.057	0.033	18.842	0.032	0.032	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.054	-0.027	22.443	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.882	0.917	16.419	0.519	0.519	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.871	-0.924	20.749	-0.453	-0.453	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.096	-0.063	23.365	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.979	-0.983	24.975	-0.215	-0.215	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.887	-0.931	23.233	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.076	-0.036	26.416	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.006	0.016	29.115	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.106	-0.056	30.373	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.047	0.022	30.473	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.098	0.027	30.781	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.933	0.963	31.565	0.139	0.139	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.980	0.994	34.633	0.176	0.176	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.086	0.039	28.031	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.038	-0.025	32.775	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.003	-0.004	34.155	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.031	-0.003	33.360	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.010	0.017	30.243	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.005	0.017	34.215	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.038	-0.024	32.199	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.056	0.027	35.347	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.078	0.009	34.386	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	0.018	33.356	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.023	-0.018	30.840	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.055	0.030	29.336	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.019	-0.010	28.505	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.945	0.968	28.013	0.181	0.181	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.001	0.007	24.161	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.010	-0.001	24.008	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.024	-0.006	23.567	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.012	-0.005	21.255	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.916	0.948	22.202	0.216	0.216	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.035	-0.011	24.983	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	0.013	23.194	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.018	-0.006	22.069	0.034	0.034	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.020	-0.001	24.106	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.119	0.042	26.873	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.025	0.018	28.260	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.032	-0.012	27.629	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.014	-0.006	25.558	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.008	27.046	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.871	0.936	30.269	0.205	0.205	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.007	-0.004	25.100	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.005	0.015	26.819	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.037	-0.010	27.976	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.062	-0.030	30.173	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.025	-0.023	24.989	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.033	0.042	26.095	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.002	-0.011	21.534	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.009	-0.033	23.592	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.057	0.017	24.271	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.819	-0.905	22.386	-0.391	-0.391	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.052	-0.018	17.200	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.051	0.008	19.524	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.025	0.000	20.700	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.934	0.993	15.910	0.670	0.670	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.008	0.003	15.124	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.019	-0.014	16.212	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.019	0.006	17.917	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.033	-0.017	12.797	0.064	0.064	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.022	-0.015	13.335	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.830	-0.920	14.565	-0.465	-0.465	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.006	-0.014	14.607	0.040	0.040	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.802	0.905	6.499	1.892	1.892	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.025	-0.010	12.304	0.115	0.115	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.003	0.004	15.027	0.072	0.072	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.802	-0.855	9.702	-0.690	-0.690	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.050	-0.029	12.978	0.053	0.053	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.031	-0.007	16.164	0.054	0.054	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.037	-0.024	19.190	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.852	-0.924	20.529	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.019	-0.028	21.262	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.049	0.008	23.561	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.016	0.011	25.004	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.066	-0.047	24.821	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.005	0.001	26.403	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.014	0.000	22.801	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.010	-0.010	26.678	0.014	0.014	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.009	0.012	28.230	-0.002	-0.002	0.000	0.000	0.000	0.000

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