FMO DATABASE

FMODB ID: R9G38

Calculation Name: 4CMZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CMZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BXM0

Base Structure: X-ray

Registration Date: 2023-09-19

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	90
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-501684.799003
FMO2-HF: Nuclear repulsion	467254.627253
FMO2-HF: Total energy	-34430.17175
FMO2-MP2: Total energy	-34530.717649

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:14:ALA)

Summations of interaction energy for fragment #1(A:14: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.
-1.223	0.2	-0.011	-0.651	-0.762	0.001

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.032

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	16	LEU	0	-0.027	-0.011	3.803	-0.727	0.696	-0.011	-0.651	-0.762	0.001
4	A	17	VAL	0	0.002	-0.001	5.788	0.538	0.538	0.000	0.000	0.000	0.000
5	A	18	GLU	-1	-0.946	-0.967	8.548	-0.451	-0.451	0.000	0.000	0.000	0.000
6	A	19	ILE	0	-0.024	-0.016	10.820	0.095	0.095	0.000	0.000	0.000	0.000
7	A	20	ILE	0	-0.012	-0.009	13.456	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	21	VAL	0	-0.012	-0.012	15.298	0.026	0.026	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.969	-0.971	18.169	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	23	THR	0	-0.025	-0.014	20.430	0.004	0.004	0.000	0.000	0.000	0.000
11	A	24	GLU	-1	-0.945	-0.970	22.281	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	25	ALA	0	-0.051	-0.023	24.853	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	26	GLN	0	0.069	0.027	26.649	0.000	0.000	0.000	0.000	0.000	0.000
14	A	27	THR	0	-0.010	-0.014	29.303	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	28	GLY	0	-0.026	-0.009	32.433	0.000	0.000	0.000	0.000	0.000	0.000
16	A	29	VAL	0	0.010	0.014	26.399	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	30	SER	0	-0.002	-0.007	29.801	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.030	-0.014	28.650	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	ILE	0	0.027	0.021	24.315	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.080	-0.033	25.593	0.017	0.017	0.000	0.000	0.000	0.000
21	A	34	VAL	0	0.039	0.019	24.568	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	35	ALA	0	-0.033	-0.024	24.095	0.009	0.009	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.029	0.021	25.049	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	37	GLY	0	0.035	0.010	26.507	0.012	0.012	0.000	0.000	0.000	0.000
25	A	38	GLY	0	0.003	0.001	28.069	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	39	LYS	1	0.897	0.943	28.217	0.108	0.108	0.000	0.000	0.000	0.000
27	A	40	GLU	-1	-0.914	-0.951	24.388	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	41	GLY	0	0.023	0.024	23.793	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	42	ILE	0	-0.032	-0.028	24.584	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	43	PHE	0	0.016	0.006	18.508	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	44	VAL	0	0.002	0.000	19.619	0.026	0.026	0.000	0.000	0.000	0.000
32	A	45	ARG	1	0.804	0.906	19.852	0.126	0.126	0.000	0.000	0.000	0.000
33	A	46	GLU	-1	-0.846	-0.916	21.152	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	47	LEU	0	0.009	0.012	20.293	0.019	0.019	0.000	0.000	0.000	0.000
35	A	48	ARG	1	0.911	0.964	23.786	0.092	0.092	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.871	-0.926	26.507	-0.098	-0.098	0.000	0.000	0.000	0.000
37	A	50	ASP	-1	-0.882	-0.941	27.372	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.088	-0.052	27.213	0.006	0.006	0.000	0.000	0.000	0.000
39	A	52	PRO	0	0.009	-0.021	27.667	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.036	0.022	25.045	0.000	0.000	0.000	0.000	0.000	0.000
41	A	54	ALA	0	0.027	0.037	22.960	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.822	0.902	22.970	0.071	0.071	0.000	0.000	0.000	0.000
43	A	56	SER	0	-0.034	-0.015	23.546	0.004	0.004	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.059	-0.028	19.162	0.006	0.006	0.000	0.000	0.000	0.000
45	A	58	SER	0	0.009	0.006	18.632	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.041	-0.021	18.938	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	60	GLN	0	-0.018	-0.004	12.290	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	61	GLU	-1	-0.869	-0.940	16.808	-0.227	-0.227	0.000	0.000	0.000	0.000
49	A	62	GLY	0	-0.055	-0.032	15.500	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	63	ASP	-1	-0.831	-0.913	14.810	-0.356	-0.356	0.000	0.000	0.000	0.000
51	A	64	GLN	0	-0.029	-0.018	16.889	0.050	0.050	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.037	-0.016	19.546	0.009	0.009	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.013	0.003	19.914	0.011	0.011	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.051	-0.037	23.545	0.016	0.016	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.050	0.027	25.563	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.902	0.927	28.141	0.052	0.052	0.000	0.000	0.000	0.000
57	A	70	VAL	0	-0.002	-0.004	30.235	0.000	0.000	0.000	0.000	0.000	0.000
58	A	71	PHE	0	0.011	0.005	30.324	0.005	0.005	0.000	0.000	0.000	0.000
59	A	72	PHE	0	0.001	-0.015	35.371	0.000	0.000	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.920	-0.954	37.924	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	74	ASN	0	-0.071	-0.048	39.550	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	75	PHE	0	0.002	0.019	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	76	LYS	1	0.826	0.893	41.839	0.044	0.044	0.000	0.000	0.000	0.000
64	A	77	TYR	0	0.036	0.004	43.869	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.806	-0.908	45.350	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.841	-0.898	40.575	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	80	ALA	0	0.015	0.005	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	81	LEU	0	-0.033	-0.010	41.874	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	82	ARG	1	0.937	0.969	40.521	0.048	0.048	0.000	0.000	0.000	0.000
70	A	83	LEU	0	0.012	0.008	35.219	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.003	-0.013	38.636	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	85	GLN	0	-0.032	-0.011	40.620	0.001	0.001	0.000	0.000	0.000	0.000
73	A	86	CYS	0	-0.064	-0.040	36.618	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	87	ALA	0	-0.015	-0.015	36.171	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.947	-0.950	37.337	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	89	PRO	0	-0.042	-0.019	37.753	0.001	0.001	0.000	0.000	0.000	0.000
77	A	90	TYR	0	-0.037	-0.007	33.633	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.936	0.961	30.997	0.070	0.070	0.000	0.000	0.000	0.000
79	A	92	VAL	0	0.045	0.024	33.333	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	93	SER	0	-0.031	-0.007	33.050	0.003	0.003	0.000	0.000	0.000	0.000
81	A	94	PHE	0	-0.016	-0.018	35.040	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	95	CYM	-1	-0.839	-0.869	35.057	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	96	LEU	0	-0.019	-0.016	37.168	0.000	0.000	0.000	0.000	0.000	0.000
84	A	97	LYS	1	0.989	0.988	40.861	0.021	0.021	0.000	0.000	0.000	0.000
85	A	98	ARG	1	0.952	0.969	43.344	0.020	0.020	0.000	0.000	0.000	0.000
86	A	99	THR	0	0.009	0.011	46.650	0.001	0.001	0.000	0.000	0.000	0.000
87	A	100	VAL	0	0.014	-0.007	48.401	0.000	0.000	0.000	0.000	0.000	0.000
88	A	101	PRO	0	0.013	-0.015	51.163	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.056	-0.003	52.419	0.001	0.001	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.045	0.037	50.985	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)