FMO DATABASE

FMODB ID: MV67Z

Calculation Name: 5C59-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: F

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439637.040008
FMO2-HF: Nuclear repulsion	1379856.729505
FMO2-HF: Total energy	-59780.310503
FMO2-MP2: Total energy	-59955.506321

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(F:14:ASN)

Summations of interaction energy for fragment #1(F: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.
-17.873	-17.671	10.097	-5.502	-4.798	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	F	16	ILE	0	0.042	0.024	3.838	-0.625	1.751	-0.032	-1.247	-1.098	-0.004
4	F	17	ASP	-1	-0.850	-0.920	6.275	-0.492	-0.492	0.000	0.000	0.000	0.000
5	F	18	VAL	0	-0.017	-0.019	9.704	0.052	0.052	0.000	0.000	0.000	0.000
6	F	19	TYR	0	-0.023	-0.017	12.415	0.002	0.002	0.000	0.000	0.000	0.000
7	F	20	PRO	0	-0.025	0.004	16.135	0.013	0.013	0.000	0.000	0.000	0.000
8	F	21	GLY	0	0.119	0.079	19.730	-0.005	-0.005	0.000	0.000	0.000	0.000
9	F	22	ASN	0	-0.064	-0.043	20.113	-0.007	-0.007	0.000	0.000	0.000	0.000
10	F	23	ASP	-1	-0.822	-0.915	17.770	-0.114	-0.114	0.000	0.000	0.000	0.000
11	F	24	PHE	0	-0.071	-0.053	13.250	-0.004	-0.004	0.000	0.000	0.000	0.000
12	F	25	GLY	0	-0.027	-0.008	19.228	0.010	0.010	0.000	0.000	0.000	0.000
13	F	26	ASP	-1	-0.865	-0.894	22.209	-0.073	-0.073	0.000	0.000	0.000	0.000
14	F	27	ASP	-1	-0.876	-1.011	23.601	-0.095	-0.095	0.000	0.000	0.000	0.000
15	F	28	ASP	-1	-0.859	-0.920	22.978	-0.103	-0.103	0.000	0.000	0.000	0.000
16	F	29	PRO	0	-0.006	-0.003	25.903	-0.001	-0.001	0.000	0.000	0.000	0.000
17	F	30	GLN	0	-0.123	-0.054	27.200	0.008	0.008	0.000	0.000	0.000	0.000
18	F	31	TYR	0	-0.005	-0.013	26.577	-0.005	-0.005	0.000	0.000	0.000	0.000
19	F	32	GLN	0	-0.039	-0.026	22.347	0.010	0.010	0.000	0.000	0.000	0.000
20	F	33	GLN	0	-0.044	-0.040	25.418	0.006	0.006	0.000	0.000	0.000	0.000
21	F	34	ALA	0	0.014	0.013	21.561	0.005	0.005	0.000	0.000	0.000	0.000
22	F	35	LEU	0	0.015	0.027	16.709	0.000	0.000	0.000	0.000	0.000	0.000
23	F	36	LYS	1	0.931	0.957	20.927	0.017	0.017	0.000	0.000	0.000	0.000
24	F	37	TYR	0	0.032	-0.010	20.752	-0.005	-0.005	0.000	0.000	0.000	0.000
25	F	38	ASP	-1	-0.901	-0.962	20.817	0.010	0.010	0.000	0.000	0.000	0.000
26	F	39	ASP	-1	-0.799	-0.885	18.982	-0.014	-0.014	0.000	0.000	0.000	0.000
27	F	40	LEU	0	0.019	0.012	15.175	0.004	0.004	0.000	0.000	0.000	0.000
28	F	41	ILE	0	-0.034	-0.012	16.584	0.023	0.023	0.000	0.000	0.000	0.000
29	F	42	ALA	0	-0.047	-0.027	18.072	0.038	0.038	0.000	0.000	0.000	0.000
30	F	43	ILE	0	0.017	0.012	12.422	0.028	0.028	0.000	0.000	0.000	0.000
31	F	44	GLN	0	-0.022	-0.022	13.918	0.080	0.080	0.000	0.000	0.000	0.000
32	F	45	LYS	1	0.907	0.959	14.940	-0.114	-0.114	0.000	0.000	0.000	0.000
33	F	46	GLN	0	-0.050	-0.019	14.244	-0.002	-0.002	0.000	0.000	0.000	0.000
34	F	47	PRO	0	0.012	-0.011	13.377	0.039	0.039	0.000	0.000	0.000	0.000
35	F	48	TRP	0	-0.018	0.002	7.650	0.144	0.144	0.000	0.000	0.000	0.000
36	F	49	VAL	0	-0.037	0.006	8.230	0.298	0.298	0.000	0.000	0.000	0.000
37	F	50	ALA	0	-0.048	-0.020	7.427	0.117	0.117	0.000	0.000	0.000	0.000
38	F	51	SER	0	-0.029	-0.046	8.691	-0.189	-0.189	0.000	0.000	0.000	0.000
39	F	52	ALA	0	0.047	0.023	9.453	-0.134	-0.134	0.000	0.000	0.000	0.000
40	F	53	THR	0	-0.046	-0.012	10.836	0.078	0.078	0.000	0.000	0.000	0.000
41	F	54	PRO	0	0.000	0.007	12.799	-0.051	-0.051	0.000	0.000	0.000	0.000
42	F	55	ALA	0	0.029	0.027	15.657	-0.012	-0.012	0.000	0.000	0.000	0.000
43	F	56	VAL	0	-0.007	-0.005	17.250	0.016	0.016	0.000	0.000	0.000	0.000
44	F	57	SER	0	0.029	0.000	20.860	-0.014	-0.014	0.000	0.000	0.000	0.000
45	F	58	GLN	0	-0.014	0.004	24.091	0.016	0.016	0.000	0.000	0.000	0.000
46	F	59	ASN	0	-0.010	-0.007	27.469	-0.005	-0.005	0.000	0.000	0.000	0.000
47	F	60	LEU	0	-0.014	-0.013	28.687	0.003	0.003	0.000	0.000	0.000	0.000
48	F	61	ARG	1	0.859	0.908	32.796	0.043	0.043	0.000	0.000	0.000	0.000
49	F	62	LEU	0	0.018	0.032	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
50	F	63	ARG	1	0.878	0.927	35.825	0.048	0.048	0.000	0.000	0.000	0.000
51	F	64	TYR	0	0.002	-0.012	37.967	-0.002	-0.002	0.000	0.000	0.000	0.000
52	F	65	ASN	0	0.033	0.024	40.232	0.002	0.002	0.000	0.000	0.000	0.000
53	F	66	ASN	0	-0.033	-0.025	43.816	0.001	0.001	0.000	0.000	0.000	0.000
54	F	67	VAL	0	0.020	0.032	41.770	0.003	0.003	0.000	0.000	0.000	0.000
55	F	68	ASP	-1	-0.902	-0.958	40.249	-0.046	-0.046	0.000	0.000	0.000	0.000
56	F	69	VAL	0	0.020	0.032	37.471	0.002	0.002	0.000	0.000	0.000	0.000
57	F	70	ALA	0	-0.010	0.008	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
58	F	71	ALA	0	0.030	-0.007	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
59	F	72	SER	0	0.030	0.026	28.059	0.000	0.000	0.000	0.000	0.000	0.000
60	F	73	ALA	0	-0.003	0.005	26.612	-0.005	-0.005	0.000	0.000	0.000	0.000
61	F	74	ASN	0	-0.026	-0.008	22.929	0.003	0.003	0.000	0.000	0.000	0.000
62	F	75	GLY	0	0.033	0.018	20.386	-0.005	-0.005	0.000	0.000	0.000	0.000
63	F	76	VAL	0	0.014	0.021	17.801	-0.008	-0.008	0.000	0.000	0.000	0.000
64	F	77	SER	0	0.041	-0.001	13.119	0.004	0.004	0.000	0.000	0.000	0.000
65	F	78	GLY	0	0.001	-0.006	15.796	0.027	0.027	0.000	0.000	0.000	0.000
66	F	79	ASP	-1	-0.868	-0.938	14.231	-0.283	-0.283	0.000	0.000	0.000	0.000
67	F	80	TYR	0	-0.011	-0.007	17.018	0.019	0.019	0.000	0.000	0.000	0.000
68	F	81	PHE	0	0.059	0.001	18.660	0.012	0.012	0.000	0.000	0.000	0.000
69	F	82	ASN	0	-0.015	0.001	18.622	0.024	0.024	0.000	0.000	0.000	0.000
70	F	83	VAL	0	-0.043	0.005	14.896	0.012	0.012	0.000	0.000	0.000	0.000
71	F	84	TYR	0	-0.052	-0.037	18.013	0.002	0.002	0.000	0.000	0.000	0.000
72	F	85	GLY	0	-0.010	0.005	21.269	0.011	0.011	0.000	0.000	0.000	0.000
73	F	86	MET	0	-0.073	-0.025	22.840	0.007	0.007	0.000	0.000	0.000	0.000
74	F	87	THR	0	-0.027	-0.013	25.482	-0.006	-0.006	0.000	0.000	0.000	0.000
75	F	88	PHE	0	0.007	-0.007	24.059	0.001	0.001	0.000	0.000	0.000	0.000
76	F	89	SER	0	-0.064	-0.027	29.683	0.006	0.006	0.000	0.000	0.000	0.000
77	F	90	GLH	0	-0.148	-0.181	31.990	0.006	0.006	0.000	0.000	0.000	0.000
78	F	91	GLY	0	0.010	0.035	30.572	-0.004	-0.004	0.000	0.000	0.000	0.000
79	F	92	ASN	0	0.012	0.011	25.657	0.006	0.006	0.000	0.000	0.000	0.000
80	F	93	THR	0	0.044	0.022	20.894	0.010	0.010	0.000	0.000	0.000	0.000
81	F	94	PHE	0	-0.027	-0.013	19.657	0.000	0.000	0.000	0.000	0.000	0.000
82	F	95	ASN	0	0.053	0.023	20.210	-0.012	-0.012	0.000	0.000	0.000	0.000
83	F	96	GLN	0	0.034	0.000	13.303	0.021	0.021	0.000	0.000	0.000	0.000
84	F	97	GLU	-1	-0.937	-0.967	17.849	-0.206	-0.206	0.000	0.000	0.000	0.000
85	F	98	GLN	0	0.045	0.001	20.716	0.011	0.011	0.000	0.000	0.000	0.000
86	F	99	LEU	0	-0.006	0.007	15.614	0.011	0.011	0.000	0.000	0.000	0.000
87	F	100	ASN	0	-0.020	0.001	14.028	-0.005	-0.005	0.000	0.000	0.000	0.000
88	F	101	GLY	0	0.021	0.020	17.580	0.018	0.018	0.000	0.000	0.000	0.000
89	F	102	ARG	1	0.884	0.956	20.176	0.159	0.159	0.000	0.000	0.000	0.000
90	F	103	ALA	0	0.033	0.028	21.560	0.019	0.019	0.000	0.000	0.000	0.000
91	F	104	GLN	0	0.035	0.027	24.079	0.002	0.002	0.000	0.000	0.000	0.000
92	F	105	VAL	0	-0.047	-0.014	24.755	0.009	0.009	0.000	0.000	0.000	0.000
93	F	106	VAL	0	0.003	-0.007	25.987	-0.005	-0.005	0.000	0.000	0.000	0.000
94	F	107	VAL	0	0.017	0.023	25.490	0.003	0.003	0.000	0.000	0.000	0.000
95	F	108	LEU	0	-0.013	-0.009	27.953	0.003	0.003	0.000	0.000	0.000	0.000
96	F	109	ASP	-1	-0.676	-0.841	30.162	-0.082	-0.082	0.000	0.000	0.000	0.000
97	F	110	SER	0	0.034	-0.009	31.438	0.002	0.002	0.000	0.000	0.000	0.000
98	F	111	ASN	0	0.017	-0.013	33.594	0.005	0.005	0.000	0.000	0.000	0.000
99	F	112	THR	0	0.061	0.028	33.428	0.006	0.006	0.000	0.000	0.000	0.000
100	F	113	ARG	1	0.911	0.966	35.447	0.077	0.077	0.000	0.000	0.000	0.000
101	F	114	ARG	1	0.877	0.950	36.963	0.059	0.059	0.000	0.000	0.000	0.000
102	F	115	GLN	0	-0.033	-0.018	39.332	0.003	0.003	0.000	0.000	0.000	0.000
103	F	116	LEU	0	-0.015	-0.001	35.802	0.002	0.002	0.000	0.000	0.000	0.000
104	F	117	PHE	0	0.029	0.023	36.371	0.000	0.000	0.000	0.000	0.000	0.000
105	F	118	PRO	0	-0.055	-0.031	41.512	0.002	0.002	0.000	0.000	0.000	0.000
106	F	119	HIS	0	-0.042	-0.010	42.361	-0.003	-0.003	0.000	0.000	0.000	0.000
107	F	120	LYS	1	0.975	0.983	42.128	0.059	0.059	0.000	0.000	0.000	0.000
108	F	121	ALA	0	-0.024	-0.015	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
109	F	122	ASP	-1	-0.791	-0.817	37.142	-0.087	-0.087	0.000	0.000	0.000	0.000
110	F	123	VAL	0	0.069	0.031	35.095	0.003	0.003	0.000	0.000	0.000	0.000
111	F	124	VAL	0	-0.011	-0.017	32.632	-0.002	-0.002	0.000	0.000	0.000	0.000
112	F	125	GLY	0	-0.024	0.003	34.067	0.002	0.002	0.000	0.000	0.000	0.000
113	F	126	GLU	-1	-0.910	-0.956	35.465	-0.065	-0.065	0.000	0.000	0.000	0.000
114	F	127	VAL	0	-0.054	-0.029	34.541	-0.006	-0.006	0.000	0.000	0.000	0.000
115	F	128	ILE	0	-0.007	0.006	32.177	0.006	0.006	0.000	0.000	0.000	0.000
116	F	129	LEU	0	-0.035	-0.026	34.471	-0.003	-0.003	0.000	0.000	0.000	0.000
117	F	130	VAL	0	0.052	0.014	28.854	0.003	0.003	0.000	0.000	0.000	0.000
118	F	131	GLY	0	0.012	0.008	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
119	F	132	ASN	0	-0.057	-0.037	32.662	0.001	0.001	0.000	0.000	0.000	0.000
120	F	133	MET	0	-0.018	0.013	26.574	-0.001	-0.001	0.000	0.000	0.000	0.000
121	F	134	PRO	0	-0.017	-0.008	32.095	-0.001	-0.001	0.000	0.000	0.000	0.000
122	F	135	ALA	0	0.046	0.024	29.455	-0.006	-0.006	0.000	0.000	0.000	0.000
123	F	136	ARG	1	0.903	0.956	30.355	0.100	0.100	0.000	0.000	0.000	0.000
124	F	137	VAL	0	0.021	0.013	30.003	-0.009	-0.009	0.000	0.000	0.000	0.000
125	F	138	ILE	0	-0.009	-0.016	25.246	0.002	0.002	0.000	0.000	0.000	0.000
126	F	139	GLY	0	0.019	0.014	28.957	-0.004	-0.004	0.000	0.000	0.000	0.000
127	F	140	VAL	0	-0.118	-0.064	29.897	0.005	0.005	0.000	0.000	0.000	0.000
128	F	141	ALA	0	0.074	0.049	27.657	0.000	0.000	0.000	0.000	0.000	0.000
129	F	154	LEU	0	-0.089	-0.040	32.223	0.000	0.000	0.000	0.000	0.000	0.000
130	F	155	ARG	1	0.869	0.945	24.563	0.102	0.102	0.000	0.000	0.000	0.000
131	F	156	VAL	0	-0.009	0.005	28.659	-0.001	-0.001	0.000	0.000	0.000	0.000
132	F	157	TRP	0	0.067	0.022	23.041	0.001	0.001	0.000	0.000	0.000	0.000
133	F	158	LEU	0	-0.021	-0.033	23.322	0.005	0.005	0.000	0.000	0.000	0.000
134	F	159	PRO	0	0.040	0.033	19.529	-0.010	-0.010	0.000	0.000	0.000	0.000
135	F	160	TYR	0	0.040	0.007	12.769	0.008	0.008	0.000	0.000	0.000	0.000
136	F	161	SER	0	-0.070	-0.051	16.701	0.026	0.026	0.000	0.000	0.000	0.000
137	F	162	THR	0	-0.069	-0.054	18.125	0.017	0.017	0.000	0.000	0.000	0.000
138	F	163	MET	0	-0.035	0.001	19.985	0.027	0.027	0.000	0.000	0.000	0.000
139	F	173	LEU	0	-0.046	-0.028	18.527	0.003	0.003	0.000	0.000	0.000	0.000
140	F	174	ASN	0	-0.091	-0.065	18.907	-0.010	-0.010	0.000	0.000	0.000	0.000
141	F	175	SER	0	0.039	0.010	14.332	-0.014	-0.014	0.000	0.000	0.000	0.000
142	F	176	ILE	0	-0.023	-0.003	12.341	0.032	0.032	0.000	0.000	0.000	0.000
143	F	177	THR	0	0.015	0.027	7.724	-0.015	-0.015	0.000	0.000	0.000	0.000
144	F	178	VAL	0	-0.018	-0.019	7.807	0.148	0.148	0.000	0.000	0.000	0.000
145	F	179	ARG	1	0.963	1.011	3.249	-7.469	-5.424	0.065	-0.974	-1.136	0.007
146	F	205	ASP	-1	-0.946	-0.986	21.391	-0.057	-0.057	0.000	0.000	0.000	0.000
147	F	206	PHE	0	-0.032	-0.010	15.654	-0.008	-0.008	0.000	0.000	0.000	0.000
148	F	207	PHE	0	0.016	0.034	15.140	0.003	0.003	0.000	0.000	0.000	0.000
149	F	208	THR	0	-0.049	-0.034	10.229	-0.020	-0.020	0.000	0.000	0.000	0.000
150	F	209	TRP	0	0.045	0.020	8.888	0.027	0.027	0.000	0.000	0.000	0.000
151	F	210	ASN	0	-0.038	-0.016	3.542	-1.065	-0.622	0.008	-0.273	-0.178	-0.002
152	F	211	MET	0	-0.045	-0.023	1.995	-8.535	-13.197	10.056	-3.008	-2.386	0.016

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