FMO DATABASE

FMODB ID: QYG9Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-503108.851368
FMO2-HF: Nuclear repulsion	468678.333338
FMO2-HF: Total energy	-34430.51803
FMO2-MP2: Total energy	-34531.086797

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.
-2.727	-1.228	0.002	-0.793	-0.708	0

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 : -0.020 / q_NPA : -0.031

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

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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].
3	A	16	LEU	0	-0.041	-0.023	3.482	-2.143	-0.644	0.002	-0.793	-0.708
4	A	17	VAL	0	-0.008	-0.005	6.134	0.495	0.495	0.000	0.000	0.000
5	A	18	GLU	-1	-0.941	-0.958	9.026	-0.459	-0.459	0.000	0.000	0.000
6	A	19	ILE	0	-0.014	-0.019	11.171	0.075	0.075	0.000	0.000	0.000
7	A	20	ILE	0	-0.018	-0.013	13.929	-0.004	-0.004	0.000	0.000	0.000
8	A	21	VAL	0	-0.009	-0.010	16.028	0.019	0.019	0.000	0.000	0.000
9	A	22	GLU	-1	-0.909	-0.937	18.930	-0.097	-0.097	0.000	0.000	0.000
10	A	23	THR	0	-0.015	-0.009	21.075	0.002	0.002	0.000	0.000	0.000
11	A	24	GLU	-1	-0.928	-0.967	22.895	-0.060	-0.060	0.000	0.000	0.000
12	A	25	ALA	0	-0.015	-0.002	25.336	-0.005	-0.005	0.000	0.000	0.000
13	A	26	GLN	0	-0.019	-0.013	27.397	0.001	0.001	0.000	0.000	0.000
14	A	27	THR	0	0.035	0.005	29.469	-0.003	-0.003	0.000	0.000	0.000
15	A	28	GLY	0	-0.010	-0.012	32.155	-0.001	-0.001	0.000	0.000	0.000
16	A	29	VAL	0	0.013	0.012	26.782	-0.001	-0.001	0.000	0.000	0.000
17	A	30	SER	0	-0.011	-0.009	29.956	0.001	0.001	0.000	0.000	0.000
18	A	31	GLY	0	0.020	-0.008	29.247	0.000	0.000	0.000	0.000	0.000
19	A	32	ILE	0	0.028	0.025	24.493	-0.006	-0.006	0.000	0.000	0.000
20	A	33	ASN	0	-0.075	-0.024	25.858	0.019	0.019	0.000	0.000	0.000
21	A	34	VAL	0	0.020	-0.001	24.928	-0.014	-0.014	0.000	0.000	0.000
22	A	35	ALA	0	-0.023	-0.015	23.941	0.010	0.010	0.000	0.000	0.000
23	A	36	GLY	0	0.040	0.031	25.031	-0.010	-0.010	0.000	0.000	0.000
24	A	37	GLY	0	0.035	0.005	26.183	0.011	0.011	0.000	0.000	0.000
25	A	38	GLY	0	-0.014	-0.004	28.239	-0.006	-0.006	0.000	0.000	0.000
26	A	39	LYS	1	0.846	0.923	27.837	0.135	0.135	0.000	0.000	0.000
27	A	40	GLU	-1	-0.856	-0.932	24.332	-0.149	-0.149	0.000	0.000	0.000
28	A	41	GLY	0	0.023	0.026	23.733	-0.016	-0.016	0.000	0.000	0.000
29	A	42	ILE	0	-0.024	-0.015	25.138	0.000	0.000	0.000	0.000	0.000
30	A	43	PHE	0	0.028	0.008	18.881	-0.006	-0.006	0.000	0.000	0.000
31	A	44	VAL	0	0.013	0.007	20.235	0.024	0.024	0.000	0.000	0.000
32	A	45	ARG	1	0.759	0.846	20.421	0.132	0.132	0.000	0.000	0.000
33	A	46	GLU	-1	-0.817	-0.880	21.811	-0.150	-0.150	0.000	0.000	0.000
34	A	47	LEU	0	-0.007	0.002	20.949	0.016	0.016	0.000	0.000	0.000
35	A	48	ARG	1	0.930	0.975	24.255	0.097	0.097	0.000	0.000	0.000
36	A	49	GLU	-1	-0.870	-0.933	27.097	-0.102	-0.102	0.000	0.000	0.000
37	A	50	ASP	-1	-0.861	-0.935	28.043	-0.074	-0.074	0.000	0.000	0.000
38	A	51	SER	0	-0.067	-0.032	27.606	0.005	0.005	0.000	0.000	0.000
39	A	52	PRO	0	-0.025	-0.025	28.125	-0.004	-0.004	0.000	0.000	0.000
40	A	53	ALA	0	0.023	0.019	25.540	-0.001	-0.001	0.000	0.000	0.000
41	A	54	ALA	0	0.019	0.031	23.603	-0.010	-0.010	0.000	0.000	0.000
42	A	55	ARG	1	0.806	0.884	23.438	0.078	0.078	0.000	0.000	0.000
43	A	56	SER	0	-0.005	-0.001	23.839	0.001	0.001	0.000	0.000	0.000
44	A	57	LEU	0	-0.066	-0.026	19.601	0.003	0.003	0.000	0.000	0.000
45	A	58	SER	0	-0.021	-0.010	19.059	-0.012	-0.012	0.000	0.000	0.000
46	A	59	LEU	0	-0.046	-0.025	19.084	-0.002	-0.002	0.000	0.000	0.000
47	A	60	GLN	0	-0.054	-0.032	12.827	-0.012	-0.012	0.000	0.000	0.000
48	A	61	GLU	-1	-0.893	-0.945	17.408	-0.228	-0.228	0.000	0.000	0.000
49	A	62	GLY	0	0.007	0.000	15.882	-0.048	-0.048	0.000	0.000	0.000
50	A	63	ASP	-1	-0.812	-0.890	15.578	-0.369	-0.369	0.000	0.000	0.000
51	A	64	GLN	0	-0.036	-0.030	17.595	0.047	0.047	0.000	0.000	0.000
52	A	65	LEU	0	-0.021	-0.013	20.073	0.008	0.008	0.000	0.000	0.000
53	A	66	LEU	0	-0.017	-0.005	19.978	0.017	0.017	0.000	0.000	0.000
54	A	67	SER	0	-0.071	-0.034	23.850	0.018	0.018	0.000	0.000	0.000
55	A	68	ALA	0	0.056	0.019	26.069	-0.008	-0.008	0.000	0.000	0.000
56	A	69	ARG	1	0.809	0.872	28.498	0.075	0.075	0.000	0.000	0.000
57	A	70	VAL	0	-0.007	-0.004	30.464	0.002	0.002	0.000	0.000	0.000
58	A	71	PHE	0	0.022	0.016	30.425	0.006	0.006	0.000	0.000	0.000
59	A	72	PHE	0	-0.014	-0.016	35.438	0.000	0.000	0.000	0.000	0.000
60	A	73	GLU	-1	-0.915	-0.944	37.979	-0.042	-0.042	0.000	0.000	0.000
61	A	74	ASN	0	-0.080	-0.068	39.713	0.000	0.000	0.000	0.000	0.000
62	A	75	PHE	0	0.003	0.018	36.957	-0.001	-0.001	0.000	0.000	0.000
63	A	76	LYS	1	0.813	0.893	42.076	0.052	0.052	0.000	0.000	0.000
64	A	77	TYR	0	0.016	0.002	44.329	-0.002	-0.002	0.000	0.000	0.000
65	A	78	GLU	-1	-0.788	-0.902	45.788	-0.045	-0.045	0.000	0.000	0.000
66	A	79	ASP	-1	-0.841	-0.901	40.942	-0.055	-0.055	0.000	0.000	0.000
67	A	80	ALA	0	0.012	0.004	41.396	-0.003	-0.003	0.000	0.000	0.000
68	A	81	LEU	0	-0.004	-0.002	42.333	-0.002	-0.002	0.000	0.000	0.000
69	A	82	ARG	1	0.915	0.963	40.898	0.054	0.054	0.000	0.000	0.000
70	A	83	LEU	0	0.010	0.005	35.530	-0.003	-0.003	0.000	0.000	0.000
71	A	84	LEU	0	0.000	-0.011	38.878	-0.002	-0.002	0.000	0.000	0.000
72	A	85	GLN	0	-0.062	-0.030	41.047	0.001	0.001	0.000	0.000	0.000
73	A	86	CYS	0	-0.055	-0.033	36.732	-0.002	-0.002	0.000	0.000	0.000
74	A	87	ALA	0	-0.002	0.002	36.747	-0.004	-0.004	0.000	0.000	0.000
75	A	88	GLU	-1	-0.915	-0.950	37.710	-0.053	-0.053	0.000	0.000	0.000
76	A	89	PRO	0	-0.049	-0.015	38.191	0.001	0.001	0.000	0.000	0.000
77	A	90	TYR	0	-0.034	-0.009	34.207	-0.005	-0.005	0.000	0.000	0.000
78	A	91	LYS	1	0.923	0.954	31.378	0.083	0.083	0.000	0.000	0.000
79	A	92	VAL	0	0.040	0.025	33.753	-0.004	-0.004	0.000	0.000	0.000
80	A	93	SER	0	-0.038	-0.020	33.252	0.002	0.002	0.000	0.000	0.000
81	A	94	PHE	0	-0.008	-0.018	35.411	-0.002	-0.002	0.000	0.000	0.000
82	A	95	CYM	-1	-0.755	-0.808	34.460	-0.053	-0.053	0.000	0.000	0.000
83	A	96	LEU	0	-0.048	-0.028	37.101	0.001	0.001	0.000	0.000	0.000
84	A	97	LYS	1	0.961	0.971	40.904	0.031	0.031	0.000	0.000	0.000
85	A	98	ARG	1	0.949	0.971	43.646	0.028	0.028	0.000	0.000	0.000
86	A	99	THR	0	0.026	0.022	47.126	0.000	0.000	0.000	0.000	0.000
87	A	100	VAL	0	0.032	-0.002	48.390	-0.001	-0.001	0.000	0.000	0.000
88	A	101	PRO	0	0.000	-0.018	51.330	0.000	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.046	-0.001	52.468	0.001	0.001	0.000	0.000	0.000
90	A	103	GLY	0	0.031	0.031	51.256	0.001	0.001	0.000	0.000	0.000

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