FMO DATABASE

FMODB ID: G53Q1

Calculation Name: 4NOA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NOA

Chain ID: A

ChEMBL ID:

UniProt ID: G3XD43

Base Structure: X-ray

Registration Date: 2023-09-23

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-786425.567273
FMO2-HF: Nuclear repulsion	745185.261538
FMO2-HF: Total energy	-41240.305735
FMO2-MP2: Total energy	-41359.993965

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:27:PHE)

Summations of interaction energy for fragment #1(A:27:PHE)

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.
-7.212	-2.663	1.848	-2.445	-3.951	-0.012

Interaction energy analysis for fragmet #1(A:27:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.021

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	29	ILE	0	0.024	0.013	3.853	-1.649	-0.153	-0.005	-0.688	-0.803	0.004
4	A	30	ARG	1	0.837	0.872	6.483	-0.907	-0.907	0.000	0.000	0.000	0.000
5	A	31	SER	0	0.053	0.031	3.463	-0.177	0.112	0.010	-0.052	-0.247	0.000
6	A	32	ASN	0	-0.025	-0.023	2.525	-3.555	-1.303	1.844	-1.660	-2.436	-0.016
7	A	33	ARG	1	0.824	0.890	5.023	-0.533	-0.468	-0.001	-0.003	-0.061	0.000
8	A	34	THR	0	0.013	0.005	7.600	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.747	-0.836	6.132	-1.316	-1.316	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.018	0.008	8.956	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	37	GLN	0	-0.022	-0.034	11.660	0.020	0.020	0.000	0.000	0.000	0.000
12	A	38	ALA	0	0.003	0.017	11.725	0.003	0.003	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.019	-0.008	12.851	0.002	0.002	0.000	0.000	0.000	0.000
14	A	40	LEU	0	-0.027	-0.016	14.536	0.012	0.012	0.000	0.000	0.000	0.000
15	A	41	SER	0	-0.010	-0.021	16.811	0.019	0.019	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.851	-0.904	16.640	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	43	ALA	0	0.013	-0.002	18.556	0.005	0.005	0.000	0.000	0.000	0.000
18	A	44	ALA	0	0.018	0.005	20.540	0.005	0.005	0.000	0.000	0.000	0.000
19	A	45	ALA	0	0.017	0.008	21.940	0.004	0.004	0.000	0.000	0.000	0.000
20	A	46	ARG	1	0.733	0.842	18.189	0.159	0.159	0.000	0.000	0.000	0.000
21	A	47	GLN	0	0.016	0.010	24.274	0.000	0.000	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.741	-0.825	26.744	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.907	0.975	23.546	0.096	0.096	0.000	0.000	0.000	0.000
24	A	50	TYR	0	-0.005	-0.004	28.065	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	51	TYR	0	0.056	0.021	29.745	0.002	0.002	0.000	0.000	0.000	0.000
26	A	52	SER	0	-0.058	-0.045	31.877	0.004	0.004	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.098	-0.049	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.070	-0.021	32.168	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	55	PRO	0	0.045	0.022	35.527	0.002	0.002	0.000	0.000	0.000	0.000
30	A	56	GLY	0	0.001	-0.004	38.391	0.000	0.000	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.057	-0.019	35.057	0.000	0.000	0.000	0.000	0.000	0.000
32	A	58	GLY	0	0.002	0.008	35.095	0.001	0.001	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.100	-0.075	29.577	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	60	THR	0	0.002	-0.001	27.300	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.961	0.973	26.458	0.052	0.052	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.849	-0.898	25.445	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.059	0.002	20.477	0.002	0.002	0.000	0.000	0.000	0.000
38	A	64	ALA	0	0.035	0.022	22.978	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	65	LYS	1	0.857	0.923	24.656	0.077	0.077	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.010	0.012	22.751	0.004	0.004	0.000	0.000	0.000	0.000
41	A	67	GLY	0	0.017	0.008	23.361	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	68	MET	0	-0.069	-0.026	17.712	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	69	SER	0	0.018	0.003	17.603	0.009	0.009	0.000	0.000	0.000	0.000
44	A	70	SER	0	0.025	0.006	16.169	0.005	0.005	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.035	0.031	18.118	0.007	0.007	0.000	0.000	0.000	0.000
46	A	72	ASN	0	-0.039	-0.025	13.000	0.039	0.039	0.000	0.000	0.000	0.000
47	A	73	SER	0	-0.037	-0.041	8.662	0.032	0.032	0.000	0.000	0.000	0.000
48	A	74	PRO	0	0.045	0.024	8.159	0.011	0.011	0.000	0.000	0.000	0.000
49	A	75	ASN	0	-0.045	-0.042	4.595	-0.243	-0.049	-0.001	-0.013	-0.179	0.000
50	A	76	ASN	0	-0.039	-0.014	6.955	0.196	0.196	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.023	0.029	3.736	-0.195	0.058	0.001	-0.029	-0.225	0.000
52	A	78	TYR	0	0.020	-0.010	8.370	0.111	0.111	0.000	0.000	0.000	0.000
53	A	79	ASN	0	-0.029	-0.018	11.720	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	80	LEU	0	-0.019	0.000	15.254	0.029	0.029	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.028	-0.013	17.858	0.005	0.005	0.000	0.000	0.000	0.000
56	A	82	ILE	0	0.007	-0.010	21.398	0.007	0.007	0.000	0.000	0.000	0.000
57	A	83	ALA	0	0.006	0.018	24.330	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	84	THR	0	0.024	-0.017	27.714	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	85	PRO	0	-0.018	0.003	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	86	THR	0	0.034	0.039	33.439	0.001	0.001	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.042	0.016	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.028	0.012	34.656	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	89	THR	0	-0.003	-0.015	31.710	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.029	-0.049	24.776	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.071	-0.045	24.497	0.011	0.011	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.011	0.019	20.634	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	93	THR	0	0.005	-0.015	19.751	0.021	0.021	0.000	0.000	0.000	0.000
68	A	94	ALA	0	0.019	0.026	14.297	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	95	THR	0	0.021	-0.003	15.732	0.033	0.033	0.000	0.000	0.000	0.000
70	A	96	PRO	0	-0.016	-0.005	11.345	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	97	ILE	0	-0.011	0.008	10.986	0.038	0.038	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.023	0.000	9.335	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	99	SER	0	0.046	0.031	5.050	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	100	GLN	0	0.044	0.030	6.530	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	101	THR	0	-0.027	-0.011	8.329	0.117	0.117	0.000	0.000	0.000	0.000
76	A	102	ARG	1	0.901	0.934	5.585	0.630	0.630	0.000	0.000	0.000	0.000
77	A	103	ASP	-1	-0.768	-0.852	10.496	0.201	0.201	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.914	0.931	12.173	0.047	0.047	0.000	0.000	0.000	0.000
79	A	105	THR	0	-0.020	0.001	14.494	0.016	0.016	0.000	0.000	0.000	0.000
80	A	106	CYS	0	-0.065	-0.035	13.353	0.095	0.095	0.000	0.000	0.000	0.000
81	A	107	GLY	0	0.021	0.027	14.886	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.888	0.928	14.859	0.051	0.051	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.021	0.033	12.472	0.024	0.024	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.016	-0.025	16.887	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.023	0.010	20.040	0.019	0.019	0.000	0.000	0.000	0.000
86	A	112	ASN	0	-0.007	-0.003	22.251	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	113	GLN	0	0.096	0.044	25.950	0.000	0.000	0.000	0.000	0.000	0.000
88	A	114	LEU	0	-0.033	-0.003	28.251	0.000	0.000	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.005	0.006	24.959	0.007	0.007	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.898	-0.923	24.270	0.059	0.059	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.957	0.983	17.894	-0.156	-0.156	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.075	0.018	20.476	0.007	0.007	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.039	-0.004	17.067	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	120	ALA	0	-0.008	-0.009	18.238	0.004	0.004	0.000	0.000	0.000	0.000
95	A	121	GLY	0	-0.013	0.004	19.832	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	LYS	1	0.852	0.935	22.424	-0.125	-0.125	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.019	-0.025	22.723	0.002	0.002	0.000	0.000	0.000	0.000
98	A	124	GLY	0	0.052	0.033	24.473	0.005	0.005	0.000	0.000	0.000	0.000
99	A	125	ASN	0	0.003	0.003	24.197	0.026	0.026	0.000	0.000	0.000	0.000
100	A	126	ASN	0	0.038	0.016	23.634	0.004	0.004	0.000	0.000	0.000	0.000
101	A	127	SER	0	0.024	0.007	22.414	0.007	0.007	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.034	0.023	19.095	0.021	0.021	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.020	0.031	18.281	0.029	0.029	0.000	0.000	0.000	0.000
104	A	130	ASN	0	0.028	-0.018	18.234	0.006	0.006	0.000	0.000	0.000	0.000
105	A	131	ASP	-1	-0.802	-0.849	15.108	0.560	0.560	0.000	0.000	0.000	0.000
106	A	133	TRP	0	-0.033	-0.024	13.571	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.862	0.956	11.205	-0.402	-0.402	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:PHE)