FMO DATABASE

FMODB ID: 6NLQZ

Calculation Name: 5C59-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: E

ChEMBL ID:

UniProt ID: Q0TJH0

Base Structure: X-ray

Registration Date: 2023-06-21

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-620932.349243
FMO2-HF: Nuclear repulsion	584539.032273
FMO2-HF: Total energy	-36393.31697
FMO2-MP2: Total energy	-36498.066691

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(E:14:ASN)

Summations of interaction energy for fragment #1(E:14:ASN)

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.
-12.272	-10.419	7.155	-4.997	-4.013	-0.036

Interaction energy analysis for fragmet #1(E:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.096 / q_NPA : -0.052

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	E	16	ILE	0	0.010	0.000	3.811	-2.077	0.435	-0.031	-1.372	-1.110	0.000
4	E	17	ASP	-1	-0.802	-0.894	6.806	-0.467	-0.467	0.000	0.000	0.000	0.000
5	E	18	VAL	0	-0.026	-0.043	10.219	0.086	0.086	0.000	0.000	0.000	0.000
6	E	19	TYR	0	-0.026	-0.003	11.758	0.000	0.000	0.000	0.000	0.000	0.000
7	E	20	PRO	0	0.083	0.042	16.217	0.053	0.053	0.000	0.000	0.000	0.000
8	E	21	GLY	0	0.080	0.105	19.811	-0.035	-0.035	0.000	0.000	0.000	0.000
9	E	71	ALA	0	0.004	-0.011	33.471	0.003	0.003	0.000	0.000	0.000	0.000
10	E	72	SER	0	-0.007	-0.003	28.268	0.003	0.003	0.000	0.000	0.000	0.000
11	E	73	ALA	0	-0.016	0.001	26.094	-0.006	-0.006	0.000	0.000	0.000	0.000
12	E	74	ASN	0	-0.011	-0.005	22.870	0.034	0.034	0.000	0.000	0.000	0.000
13	E	75	GLY	0	0.011	0.009	19.860	-0.028	-0.028	0.000	0.000	0.000	0.000
14	E	76	VAL	0	-0.044	-0.024	17.651	0.024	0.024	0.000	0.000	0.000	0.000
15	E	77	SER	0	0.057	-0.005	12.781	0.030	0.030	0.000	0.000	0.000	0.000
16	E	78	GLY	0	-0.005	0.016	13.658	-0.136	-0.136	0.000	0.000	0.000	0.000
17	E	79	ASP	-1	-0.848	-0.922	12.477	-1.062	-1.062	0.000	0.000	0.000	0.000
18	E	80	TYR	0	0.000	0.002	15.791	0.089	0.089	0.000	0.000	0.000	0.000
19	E	81	PHE	0	0.041	-0.009	17.891	0.056	0.056	0.000	0.000	0.000	0.000
20	E	82	ASN	0	0.026	0.012	16.893	0.085	0.085	0.000	0.000	0.000	0.000
21	E	83	VAL	0	-0.087	-0.030	14.636	0.034	0.034	0.000	0.000	0.000	0.000
22	E	84	TYR	0	-0.150	-0.149	17.447	0.069	0.069	0.000	0.000	0.000	0.000
23	E	85	GLY	0	0.001	0.016	20.725	0.026	0.026	0.000	0.000	0.000	0.000
24	E	86	MET	0	-0.087	-0.040	22.675	0.034	0.034	0.000	0.000	0.000	0.000
25	E	87	THR	0	-0.004	0.005	24.896	-0.029	-0.029	0.000	0.000	0.000	0.000
26	E	88	PHE	0	-0.010	-0.003	22.468	0.003	0.003	0.000	0.000	0.000	0.000
27	E	89	SER	0	-0.075	-0.021	28.344	0.018	0.018	0.000	0.000	0.000	0.000
28	E	90	GLU	-1	-0.899	-0.970	30.638	-0.193	-0.193	0.000	0.000	0.000	0.000
29	E	91	GLY	0	-0.008	-0.001	28.606	0.001	0.001	0.000	0.000	0.000	0.000
30	E	92	ASN	0	-0.005	0.002	23.566	0.020	0.020	0.000	0.000	0.000	0.000
31	E	93	THR	0	0.059	0.033	19.174	0.041	0.041	0.000	0.000	0.000	0.000
32	E	94	PHE	0	-0.043	-0.028	17.750	0.004	0.004	0.000	0.000	0.000	0.000
33	E	95	ASN	0	0.047	0.015	17.348	-0.062	-0.062	0.000	0.000	0.000	0.000
34	E	96	GLN	0	0.061	0.003	10.855	0.097	0.097	0.000	0.000	0.000	0.000
35	E	97	GLU	-1	-0.814	-0.897	14.262	-0.788	-0.788	0.000	0.000	0.000	0.000
36	E	98	GLN	0	-0.021	-0.007	16.587	0.053	0.053	0.000	0.000	0.000	0.000
37	E	99	LEU	0	-0.066	-0.019	12.275	0.070	0.070	0.000	0.000	0.000	0.000
38	E	100	ASN	0	-0.088	-0.050	13.054	0.091	0.091	0.000	0.000	0.000	0.000
39	E	101	GLY	0	0.049	0.041	14.541	0.073	0.073	0.000	0.000	0.000	0.000
40	E	102	ARG	1	0.911	0.947	16.611	0.222	0.222	0.000	0.000	0.000	0.000
41	E	103	ALA	0	0.007	0.010	19.328	0.052	0.052	0.000	0.000	0.000	0.000
42	E	104	GLN	0	-0.030	-0.023	22.032	0.011	0.011	0.000	0.000	0.000	0.000
43	E	105	VAL	0	-0.029	-0.005	22.140	0.017	0.017	0.000	0.000	0.000	0.000
44	E	106	VAL	0	0.014	0.000	24.002	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	107	VAL	0	0.016	0.017	23.574	-0.009	-0.009	0.000	0.000	0.000	0.000
46	E	108	LEU	0	0.032	0.018	26.621	0.018	0.018	0.000	0.000	0.000	0.000
47	E	109	ASP	-1	-0.738	-0.874	29.574	-0.123	-0.123	0.000	0.000	0.000	0.000
48	E	110	SER	0	0.043	-0.008	31.117	0.003	0.003	0.000	0.000	0.000	0.000
49	E	111	ASN	0	-0.040	-0.008	34.347	0.004	0.004	0.000	0.000	0.000	0.000
50	E	112	THR	0	-0.064	-0.020	31.663	0.009	0.009	0.000	0.000	0.000	0.000
51	E	113	ARG	1	0.887	0.966	34.189	0.153	0.153	0.000	0.000	0.000	0.000
52	E	123	VAL	0	0.041	-0.001	33.521	-0.001	-0.001	0.000	0.000	0.000	0.000
53	E	124	VAL	0	-0.010	-0.002	29.876	-0.002	-0.002	0.000	0.000	0.000	0.000
54	E	125	GLY	0	0.009	0.015	32.024	-0.003	-0.003	0.000	0.000	0.000	0.000
55	E	126	GLU	-1	-0.960	-0.972	32.899	-0.134	-0.134	0.000	0.000	0.000	0.000
56	E	127	VAL	0	-0.037	-0.027	32.480	-0.014	-0.014	0.000	0.000	0.000	0.000
57	E	128	ILE	0	-0.004	0.010	31.141	0.012	0.012	0.000	0.000	0.000	0.000
58	E	129	LEU	0	-0.022	-0.023	32.699	-0.008	-0.008	0.000	0.000	0.000	0.000
59	E	130	VAL	0	0.029	0.022	27.578	0.007	0.007	0.000	0.000	0.000	0.000
60	E	131	GLY	0	0.012	0.011	30.677	0.004	0.004	0.000	0.000	0.000	0.000
61	E	132	ASN	0	-0.005	-0.017	32.688	-0.004	-0.004	0.000	0.000	0.000	0.000
62	E	133	MET	0	-0.012	0.010	25.682	0.000	0.000	0.000	0.000	0.000	0.000
63	E	134	PRO	0	-0.006	0.006	30.589	-0.005	-0.005	0.000	0.000	0.000	0.000
64	E	135	ALA	0	0.028	0.011	27.875	-0.013	-0.013	0.000	0.000	0.000	0.000
65	E	136	ARG	1	0.973	0.997	28.221	0.234	0.234	0.000	0.000	0.000	0.000
66	E	137	VAL	0	0.003	-0.008	27.951	-0.021	-0.021	0.000	0.000	0.000	0.000
67	E	138	ILE	0	-0.022	-0.024	23.095	-0.004	-0.004	0.000	0.000	0.000	0.000
68	E	139	GLY	0	0.012	0.012	26.986	-0.019	-0.019	0.000	0.000	0.000	0.000
69	E	140	VAL	0	-0.069	-0.029	27.965	0.019	0.019	0.000	0.000	0.000	0.000
70	E	141	ALA	0	0.019	-0.003	27.551	-0.003	-0.003	0.000	0.000	0.000	0.000
71	E	154	LEU	0	-0.027	-0.016	33.310	-0.001	-0.001	0.000	0.000	0.000	0.000
72	E	155	ARG	1	0.914	0.949	25.407	0.107	0.107	0.000	0.000	0.000	0.000
73	E	156	VAL	0	0.051	0.035	27.275	-0.010	-0.010	0.000	0.000	0.000	0.000
74	E	157	TRP	0	-0.043	-0.023	22.486	0.013	0.013	0.000	0.000	0.000	0.000
75	E	158	LEU	0	0.031	0.000	22.406	-0.013	-0.013	0.000	0.000	0.000	0.000
76	E	159	PRO	0	0.044	0.029	17.650	0.003	0.003	0.000	0.000	0.000	0.000
77	E	160	TYR	0	0.029	0.010	10.904	0.105	0.105	0.000	0.000	0.000	0.000
78	E	161	SER	0	-0.018	-0.004	15.156	0.084	0.084	0.000	0.000	0.000	0.000
79	E	162	THR	0	-0.038	-0.038	17.014	0.029	0.029	0.000	0.000	0.000	0.000
80	E	163	MET	0	-0.004	-0.008	20.594	0.031	0.031	0.000	0.000	0.000	0.000
81	E	164	SER	0	-0.024	-0.013	17.904	0.042	0.042	0.000	0.000	0.000	0.000
82	E	165	GLY	0	-0.029	0.014	20.303	0.030	0.030	0.000	0.000	0.000	0.000
83	E	166	ARG	1	0.967	0.985	23.282	-0.032	-0.032	0.000	0.000	0.000	0.000
84	E	175	SER	0	-0.006	-0.004	15.280	-0.006	-0.006	0.000	0.000	0.000	0.000
85	E	176	ILE	0	-0.015	-0.018	12.891	0.020	0.020	0.000	0.000	0.000	0.000
86	E	177	THR	0	0.013	0.025	8.115	0.019	0.019	0.000	0.000	0.000	0.000
87	E	178	VAL	0	-0.019	-0.002	5.342	-0.331	-0.331	0.000	0.000	0.000	0.000
88	E	206	PHE	0	-0.065	-0.045	16.654	-0.005	-0.005	0.000	0.000	0.000	0.000
89	E	207	PHE	0	-0.080	-0.032	15.206	0.005	0.005	0.000	0.000	0.000	0.000
90	E	208	THR	0	0.003	-0.010	11.389	0.012	0.012	0.000	0.000	0.000	0.000
91	E	209	TRP	0	0.023	0.005	9.088	-0.073	-0.073	0.000	0.000	0.000	0.000
92	E	210	ASN	0	-0.005	0.006	4.433	0.428	0.456	-0.001	-0.012	-0.016	0.000
93	E	211	MET	0	0.015	0.026	2.026	-9.341	-10.028	7.187	-3.613	-2.887	-0.036

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Interactive mode: IFIE and PIEDA for fragment #1(E:14:ASN)