FMO DATABASE

FMODB ID: VQ321

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	OptH
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	-785625.172557
FMO2-HF: Nuclear repulsion	744384.828302
FMO2-HF: Total energy	-41240.344255
FMO2-MP2: Total energy	-41360.059381

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.
-6.774	-2.193	0.383	-1.869	-3.094	-0.002

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 : 0.040 / q_NPA : 0.013

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	0.037	0.016	3.701	-2.120	-0.255	0.010	-0.854	-1.021	0.005
4	A	30	ARG	1	0.860	0.904	6.256	-0.861	-0.861	0.000	0.000	0.000	0.000
5	A	31	SER	0	0.026	0.011	3.407	-0.199	0.142	0.015	-0.061	-0.295	0.000
6	A	32	ASN	0	0.004	-0.007	2.533	-3.229	-0.900	0.359	-0.953	-1.735	-0.007
7	A	33	ARG	1	0.827	0.902	5.163	-0.620	-0.574	-0.001	-0.001	-0.043	0.000
8	A	34	THR	0	0.011	0.023	8.050	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	35	GLU	-1	-0.749	-0.835	7.119	-0.489	-0.489	0.000	0.000	0.000	0.000
10	A	36	GLY	0	0.017	-0.002	9.426	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	37	GLN	0	-0.016	-0.026	12.020	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	38	ALA	0	0.001	0.002	12.393	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	39	LEU	0	-0.011	0.001	13.539	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	40	LEU	0	-0.031	-0.017	15.231	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	41	SER	0	-0.008	-0.016	17.416	0.002	0.002	0.000	0.000	0.000	0.000
16	A	42	ASP	-1	-0.849	-0.891	17.526	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	43	ALA	0	0.028	0.004	19.252	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	44	ALA	0	0.019	0.006	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	45	ALA	0	0.024	0.017	22.712	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	46	ARG	1	0.743	0.842	19.389	0.070	0.070	0.000	0.000	0.000	0.000
21	A	47	GLN	0	0.007	-0.009	25.037	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.763	-0.839	27.352	0.016	0.016	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.922	0.968	24.837	0.043	0.043	0.000	0.000	0.000	0.000
24	A	50	TYR	0	-0.013	-0.011	29.014	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	51	TYR	0	0.039	0.014	30.670	0.000	0.000	0.000	0.000	0.000	0.000
26	A	52	SER	0	-0.038	-0.024	32.959	0.001	0.001	0.000	0.000	0.000	0.000
27	A	53	GLN	0	-0.070	-0.037	31.964	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	ASN	0	-0.086	-0.023	33.266	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	55	PRO	0	0.057	0.026	36.512	0.002	0.002	0.000	0.000	0.000	0.000
30	A	56	GLY	0	-0.008	-0.012	39.374	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	57	VAL	0	-0.057	-0.010	35.627	0.000	0.000	0.000	0.000	0.000	0.000
32	A	58	GLY	0	0.001	0.007	35.747	0.000	0.000	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.097	-0.073	30.235	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	60	THR	0	0.016	0.014	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	61	LYS	1	0.977	0.981	27.754	0.019	0.019	0.000	0.000	0.000	0.000
36	A	62	ASP	-1	-0.838	-0.898	26.858	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	63	VAL	0	0.063	0.001	21.475	0.001	0.001	0.000	0.000	0.000	0.000
38	A	64	ALA	0	0.035	0.022	24.237	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	65	LYS	1	0.825	0.912	25.890	0.041	0.041	0.000	0.000	0.000	0.000
40	A	66	LEU	0	-0.019	0.007	23.501	0.004	0.004	0.000	0.000	0.000	0.000
41	A	67	GLY	0	-0.006	-0.009	24.286	0.000	0.000	0.000	0.000	0.000	0.000
42	A	68	MET	0	-0.052	-0.013	18.589	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	69	SER	0	0.007	-0.002	19.229	0.007	0.007	0.000	0.000	0.000	0.000
44	A	70	SER	0	0.043	0.014	17.098	0.003	0.003	0.000	0.000	0.000	0.000
45	A	71	ALA	0	0.030	0.027	18.915	0.005	0.005	0.000	0.000	0.000	0.000
46	A	72	ASN	0	-0.038	-0.016	14.276	0.034	0.034	0.000	0.000	0.000	0.000
47	A	73	SER	0	-0.043	-0.049	9.956	0.007	0.007	0.000	0.000	0.000	0.000
48	A	74	PRO	0	0.023	0.011	9.300	0.005	0.005	0.000	0.000	0.000	0.000
49	A	75	ASN	0	-0.034	-0.030	6.319	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	76	ASN	0	-0.025	-0.005	8.463	0.101	0.101	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.014	0.020	5.090	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	78	TYR	0	0.026	0.006	9.101	0.045	0.045	0.000	0.000	0.000	0.000
53	A	79	ASN	0	-0.029	-0.019	12.534	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	80	LEU	0	-0.003	-0.002	16.092	0.019	0.019	0.000	0.000	0.000	0.000
55	A	81	THR	0	-0.026	-0.010	18.893	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	82	ILE	0	0.001	-0.003	22.311	0.010	0.010	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.004	0.010	25.280	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	84	THR	0	0.027	-0.007	28.480	0.002	0.002	0.000	0.000	0.000	0.000
59	A	85	PRO	0	-0.045	-0.012	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	86	THR	0	0.046	0.044	33.805	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	87	SER	0	0.035	0.008	34.557	0.000	0.000	0.000	0.000	0.000	0.000
62	A	88	THR	0	0.040	0.017	35.067	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	89	THR	0	-0.026	-0.023	32.131	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	TYR	0	-0.010	-0.038	25.352	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	91	THR	0	-0.056	-0.025	24.818	0.010	0.010	0.000	0.000	0.000	0.000
66	A	92	LEU	0	-0.035	-0.001	21.477	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	93	THR	0	0.014	-0.008	19.585	0.017	0.017	0.000	0.000	0.000	0.000
68	A	94	ALA	0	0.015	0.023	14.985	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	95	THR	0	-0.011	-0.026	16.159	0.027	0.027	0.000	0.000	0.000	0.000
70	A	96	PRO	0	-0.024	-0.004	11.384	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	97	ILE	0	0.001	0.007	11.375	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	ASN	0	0.007	-0.009	9.660	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	99	SER	0	0.043	0.021	5.182	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	100	GLN	0	0.051	0.025	6.694	-0.178	-0.178	0.000	0.000	0.000	0.000
75	A	101	THR	0	-0.020	0.000	8.567	0.065	0.065	0.000	0.000	0.000	0.000
76	A	102	ARG	1	0.895	0.930	5.398	0.528	0.528	0.000	0.000	0.000	0.000
77	A	103	ASP	-1	-0.778	-0.865	10.338	0.292	0.292	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.904	0.933	11.993	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	105	THR	0	-0.021	-0.002	14.214	0.003	0.003	0.000	0.000	0.000	0.000
80	A	106	CYS	0	-0.078	-0.039	13.188	0.087	0.087	0.000	0.000	0.000	0.000
81	A	107	GLY	0	0.015	0.023	14.749	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.922	0.951	14.967	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.012	0.021	12.722	0.017	0.017	0.000	0.000	0.000	0.000
84	A	110	THR	0	-0.010	-0.013	17.208	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	111	LEU	0	0.025	0.010	20.361	0.019	0.019	0.000	0.000	0.000	0.000
86	A	112	ASN	0	0.040	0.029	22.308	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	113	GLN	0	0.103	0.043	26.020	0.003	0.003	0.000	0.000	0.000	0.000
88	A	114	LEU	0	-0.047	-0.009	28.601	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.005	0.007	25.165	0.005	0.005	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.979	-0.989	24.587	0.090	0.090	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.964	0.984	18.475	-0.176	-0.176	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.084	0.017	20.651	0.000	0.000	0.000	0.000	0.000	0.000
93	A	119	ALA	0	-0.042	-0.015	17.153	0.008	0.008	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.010	0.017	18.326	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	121	GLY	0	-0.031	-0.011	19.830	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	122	LYS	1	0.880	0.955	22.392	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.057	0.009	22.973	0.005	0.005	0.000	0.000	0.000	0.000
98	A	124	GLY	0	0.036	0.021	24.497	0.000	0.000	0.000	0.000	0.000	0.000
99	A	125	ASN	0	0.006	0.009	23.985	0.027	0.027	0.000	0.000	0.000	0.000
100	A	126	ASN	0	0.040	0.018	23.445	0.009	0.009	0.000	0.000	0.000	0.000
101	A	127	SER	0	0.035	0.004	22.196	0.009	0.009	0.000	0.000	0.000	0.000
102	A	128	THR	0	0.012	0.010	19.450	0.021	0.021	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.020	0.023	18.484	0.025	0.025	0.000	0.000	0.000	0.000
104	A	130	ASN	0	0.016	-0.016	18.245	0.015	0.015	0.000	0.000	0.000	0.000
105	A	131	ASP	-1	-0.817	-0.886	15.298	0.547	0.547	0.000	0.000	0.000	0.000
106	A	133	TRP	0	-0.030	-0.021	13.570	0.011	0.011	0.000	0.000	0.000	0.000
107	A	134	ARG	1	0.866	0.955	11.478	-0.394	-0.394	0.000	0.000	0.000	0.000

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