FMO DATABASE

FMODB ID: ZY14N

Calculation Name: 2FPH-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FPH

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DNW3

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1722712.568097
FMO2-HF: Nuclear repulsion	1656300.552577
FMO2-HF: Total energy	-66412.01552
FMO2-MP2: Total energy	-66609.47559

3D Structure Molmil

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(X:5:GLY)

Summations of interaction energy for fragment #1(X:5:GLY)

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.
-0.77	1.763	0.284	-1.301	-1.516	0.001

Interaction energy analysis for fragmet #1(X:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.019

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	X	7	TYR	0	0.037	0.016	2.934	-0.420	2.113	0.284	-1.301	-1.516	0.001
4	X	8	GLN	0	-0.015	-0.004	6.326	0.064	0.064	0.000	0.000	0.000	0.000
5	X	9	HIS	0	0.011	0.006	10.013	-0.154	-0.154	0.000	0.000	0.000	0.000
6	X	10	PHE	0	0.026	0.011	10.365	0.116	0.116	0.000	0.000	0.000	0.000
7	X	11	SER	0	-0.025	-0.030	14.197	0.031	0.031	0.000	0.000	0.000	0.000
8	X	12	ILE	0	0.005	-0.028	17.960	0.000	0.000	0.000	0.000	0.000	0.000
9	X	13	GLU	-1	-0.934	-0.959	20.833	-0.252	-0.252	0.000	0.000	0.000	0.000
10	X	14	ASP	-1	-0.755	-0.852	16.659	-0.472	-0.472	0.000	0.000	0.000	0.000
11	X	15	ARG	1	0.914	0.964	18.568	0.381	0.381	0.000	0.000	0.000	0.000
12	X	16	PRO	0	0.058	0.031	19.619	0.006	0.006	0.000	0.000	0.000	0.000
13	X	17	PHE	0	-0.015	-0.007	16.225	0.027	0.027	0.000	0.000	0.000	0.000
14	X	18	LEU	0	0.019	-0.001	13.576	0.016	0.016	0.000	0.000	0.000	0.000
15	X	19	ASP	-1	-0.906	-0.954	17.005	-0.333	-0.333	0.000	0.000	0.000	0.000
16	X	20	LYS	1	0.834	0.911	19.614	0.181	0.181	0.000	0.000	0.000	0.000
17	X	21	GLY	0	-0.003	0.000	16.507	0.029	0.029	0.000	0.000	0.000	0.000
18	X	22	MET	0	0.020	0.007	14.271	-0.007	-0.007	0.000	0.000	0.000	0.000
19	X	23	GLU	-1	-0.902	-0.934	16.945	-0.127	-0.127	0.000	0.000	0.000	0.000
20	X	24	TRP	0	-0.041	-0.039	18.371	0.026	0.026	0.000	0.000	0.000	0.000
21	X	25	ILE	0	0.040	0.021	12.524	0.032	0.032	0.000	0.000	0.000	0.000
22	X	26	LYS	1	0.933	0.987	16.719	0.153	0.153	0.000	0.000	0.000	0.000
23	X	27	LYS	1	0.845	0.914	19.286	0.089	0.089	0.000	0.000	0.000	0.000
24	X	28	VAL	0	0.015	0.036	17.583	0.017	0.017	0.000	0.000	0.000	0.000
25	X	29	GLU	-1	-0.935	-0.973	15.804	-0.116	-0.116	0.000	0.000	0.000	0.000
26	X	30	ASP	-1	-0.928	-0.963	19.308	-0.054	-0.054	0.000	0.000	0.000	0.000
27	X	31	SER	0	-0.088	-0.070	22.702	0.014	0.014	0.000	0.000	0.000	0.000
28	X	32	TYR	0	0.034	0.025	19.703	0.023	0.023	0.000	0.000	0.000	0.000
29	X	33	ALA	0	-0.010	0.002	22.206	0.019	0.019	0.000	0.000	0.000	0.000
30	X	34	PRO	0	0.046	0.015	20.834	-0.009	-0.009	0.000	0.000	0.000	0.000
31	X	35	PHE	0	-0.056	-0.017	20.343	-0.025	-0.025	0.000	0.000	0.000	0.000
32	X	36	LEU	0	0.014	0.026	20.822	0.009	0.009	0.000	0.000	0.000	0.000
33	X	37	THR	0	-0.031	-0.009	19.361	-0.014	-0.014	0.000	0.000	0.000	0.000
34	X	38	PRO	0	-0.052	-0.036	22.670	0.010	0.010	0.000	0.000	0.000	0.000
35	X	39	PHE	0	0.062	0.049	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
36	X	40	ILE	0	-0.077	-0.050	18.608	-0.025	-0.025	0.000	0.000	0.000	0.000
37	X	41	ASN	0	0.058	0.039	21.030	0.003	0.003	0.000	0.000	0.000	0.000
38	X	42	PRO	0	0.151	0.052	19.141	-0.018	-0.018	0.000	0.000	0.000	0.000
39	X	43	HIS	0	-0.077	-0.044	16.201	0.014	0.014	0.000	0.000	0.000	0.000
40	X	44	GLN	0	0.025	0.002	16.257	-0.023	-0.023	0.000	0.000	0.000	0.000
41	X	45	GLU	-1	-0.824	-0.902	15.538	-0.015	-0.015	0.000	0.000	0.000	0.000
42	X	46	LYS	1	0.875	0.943	12.396	0.117	0.117	0.000	0.000	0.000	0.000
43	X	47	LEU	0	-0.053	-0.016	11.710	-0.079	-0.079	0.000	0.000	0.000	0.000
44	X	48	LEU	0	0.026	0.009	11.871	-0.098	-0.098	0.000	0.000	0.000	0.000
45	X	49	LYS	1	0.822	0.909	10.420	-0.209	-0.209	0.000	0.000	0.000	0.000
46	X	50	ILE	0	-0.042	-0.007	6.760	0.072	0.072	0.000	0.000	0.000	0.000
47	X	51	LEU	0	-0.011	0.007	7.370	-0.235	-0.235	0.000	0.000	0.000	0.000
48	X	52	ALA	0	0.043	0.018	9.488	-0.008	-0.008	0.000	0.000	0.000	0.000
49	X	53	LYS	1	0.908	0.955	5.020	-0.823	-0.823	0.000	0.000	0.000	0.000
50	X	54	THR	0	-0.103	-0.060	5.548	-0.072	-0.072	0.000	0.000	0.000	0.000
51	X	55	TYR	0	-0.026	-0.023	6.494	0.018	0.018	0.000	0.000	0.000	0.000
52	X	56	GLY	0	0.027	0.052	8.691	0.038	0.038	0.000	0.000	0.000	0.000
53	X	57	LEU	0	-0.062	-0.041	9.254	0.055	0.055	0.000	0.000	0.000	0.000
54	X	58	ALA	0	0.020	0.014	11.345	0.057	0.057	0.000	0.000	0.000	0.000
55	X	59	CYS	0	-0.031	-0.027	12.428	-0.133	-0.133	0.000	0.000	0.000	0.000
56	X	60	SER	0	-0.022	0.013	14.334	0.070	0.070	0.000	0.000	0.000	0.000
57	X	61	SER	0	0.012	-0.024	16.945	-0.054	-0.054	0.000	0.000	0.000	0.000
58	X	62	SER	0	0.076	0.031	18.541	0.018	0.018	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.030	0.018	20.573	0.004	0.004	0.000	0.000	0.000	0.000
60	X	64	GLU	-1	-0.880	-0.932	14.903	0.311	0.311	0.000	0.000	0.000	0.000
61	X	65	PHE	0	-0.055	-0.026	19.808	0.021	0.021	0.000	0.000	0.000	0.000
62	X	66	VAL	0	-0.019	-0.008	23.471	-0.005	-0.005	0.000	0.000	0.000	0.000
63	X	67	SER	0	-0.027	-0.008	23.496	-0.004	-0.004	0.000	0.000	0.000	0.000
64	X	68	SER	0	-0.036	-0.033	23.502	-0.001	-0.001	0.000	0.000	0.000	0.000
65	X	69	GLU	-1	-0.933	-0.963	23.123	-0.024	-0.024	0.000	0.000	0.000	0.000
66	X	70	TYR	0	-0.122	-0.059	22.694	-0.021	-0.021	0.000	0.000	0.000	0.000
67	X	71	VAL	0	-0.003	0.016	19.466	0.015	0.015	0.000	0.000	0.000	0.000
68	X	72	ARG	1	0.854	0.938	22.602	-0.037	-0.037	0.000	0.000	0.000	0.000
69	X	73	VAL	0	-0.016	-0.025	16.334	0.021	0.021	0.000	0.000	0.000	0.000
70	X	74	LEU	0	0.034	0.031	18.949	-0.023	-0.023	0.000	0.000	0.000	0.000
71	X	75	LEU	0	-0.025	-0.027	14.509	0.025	0.025	0.000	0.000	0.000	0.000
72	X	76	TYR	0	0.016	-0.016	16.325	-0.007	-0.007	0.000	0.000	0.000	0.000
73	X	77	PRO	0	0.010	0.013	16.322	0.039	0.039	0.000	0.000	0.000	0.000
74	X	78	ASP	-1	-0.889	-0.952	14.993	0.490	0.490	0.000	0.000	0.000	0.000
75	X	79	TYR	0	-0.123	-0.069	17.926	0.009	0.009	0.000	0.000	0.000	0.000
76	X	80	PHE	0	-0.013	0.004	20.596	-0.015	-0.015	0.000	0.000	0.000	0.000
77	X	81	GLN	0	0.027	-0.010	20.219	0.029	0.029	0.000	0.000	0.000	0.000
78	X	82	PRO	0	-0.090	-0.018	19.697	-0.014	-0.014	0.000	0.000	0.000	0.000
79	X	83	GLU	-1	-0.920	-0.958	22.966	0.164	0.164	0.000	0.000	0.000	0.000
80	X	84	PHE	0	-0.009	-0.016	25.344	-0.010	-0.010	0.000	0.000	0.000	0.000
81	X	85	SER	0	0.020	0.003	26.562	-0.011	-0.011	0.000	0.000	0.000	0.000
82	X	86	ASP	-1	-0.835	-0.913	24.895	0.122	0.122	0.000	0.000	0.000	0.000
83	X	87	PHE	0	-0.029	-0.024	20.632	-0.012	-0.012	0.000	0.000	0.000	0.000
84	X	88	GLU	-1	-0.912	-0.955	25.966	0.016	0.016	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.040	-0.028	25.709	-0.013	-0.013	0.000	0.000	0.000	0.000
86	X	90	SER	0	-0.039	-0.037	30.216	0.005	0.005	0.000	0.000	0.000	0.000
87	X	91	LEU	0	-0.030	-0.007	32.979	-0.006	-0.006	0.000	0.000	0.000	0.000
88	X	92	GLN	0	-0.001	-0.018	34.650	-0.002	-0.002	0.000	0.000	0.000	0.000
89	X	93	GLU	-1	-0.803	-0.892	37.989	0.023	0.023	0.000	0.000	0.000	0.000
90	X	94	ILE	0	-0.050	-0.036	38.793	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	95	VAL	0	-0.008	0.002	42.323	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	96	TYR	0	-0.036	-0.032	45.641	-0.002	-0.002	0.000	0.000	0.000	0.000
93	X	97	SER	0	-0.001	0.008	44.592	-0.003	-0.003	0.000	0.000	0.000	0.000
94	X	98	ASN	0	0.079	0.027	39.695	0.001	0.001	0.000	0.000	0.000	0.000
95	X	99	LYS	1	0.827	0.877	44.242	-0.001	-0.001	0.000	0.000	0.000	0.000
96	X	100	PHE	0	-0.016	-0.013	41.456	0.000	0.000	0.000	0.000	0.000	0.000
97	X	101	GLU	-1	-0.742	-0.879	34.349	-0.026	-0.026	0.000	0.000	0.000	0.000
98	X	102	TYR	0	0.029	0.009	37.235	-0.003	-0.003	0.000	0.000	0.000	0.000
99	X	103	LEU	0	-0.064	-0.029	39.288	-0.002	-0.002	0.000	0.000	0.000	0.000
100	X	104	THR	0	0.105	0.048	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
101	X	105	HIS	0	0.074	0.042	33.071	0.003	0.003	0.000	0.000	0.000	0.000
102	X	106	ALA	0	-0.026	-0.021	37.788	-0.002	-0.002	0.000	0.000	0.000	0.000
103	X	107	LYS	1	0.775	0.892	40.511	0.025	0.025	0.000	0.000	0.000	0.000
104	X	108	ILE	0	0.064	0.042	36.431	0.001	0.001	0.000	0.000	0.000	0.000
105	X	109	LEU	0	-0.028	-0.002	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
106	X	110	GLY	0	0.095	0.040	38.543	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	111	THR	0	-0.240	-0.095	42.201	-0.002	-0.002	0.000	0.000	0.000	0.000
108	X	112	VAL	0	0.047	0.026	44.535	-0.002	-0.002	0.000	0.000	0.000	0.000
109	X	113	ILE	0	-0.081	-0.042	47.518	0.000	0.000	0.000	0.000	0.000	0.000
110	X	114	ASN	0	-0.057	-0.028	46.977	0.001	0.001	0.000	0.000	0.000	0.000
111	X	115	GLN	0	0.052	0.005	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
112	X	116	LEU	0	0.033	0.024	40.902	0.000	0.000	0.000	0.000	0.000	0.000
113	X	117	GLY	0	0.057	0.059	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
114	X	118	ILE	0	-0.055	-0.022	35.213	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	119	GLU	-1	-0.885	-0.954	32.359	-0.061	-0.061	0.000	0.000	0.000	0.000
116	X	120	ARG	1	1.006	0.981	26.307	0.107	0.107	0.000	0.000	0.000	0.000
117	X	121	LYS	1	0.867	0.955	23.537	0.101	0.101	0.000	0.000	0.000	0.000
118	X	122	LEU	0	-0.029	-0.005	28.596	0.006	0.006	0.000	0.000	0.000	0.000
119	X	123	PHE	0	-0.039	-0.024	30.820	0.008	0.008	0.000	0.000	0.000	0.000
120	X	124	GLY	0	0.029	0.008	28.436	-0.008	-0.008	0.000	0.000	0.000	0.000
121	X	125	ASP	-1	-0.779	-0.895	27.468	-0.006	-0.006	0.000	0.000	0.000	0.000
122	X	126	ILE	0	-0.048	-0.028	30.236	0.005	0.005	0.000	0.000	0.000	0.000
123	X	127	LEU	0	-0.022	-0.002	30.577	-0.003	-0.003	0.000	0.000	0.000	0.000
124	X	128	VAL	0	-0.028	-0.036	34.656	0.000	0.000	0.000	0.000	0.000	0.000
125	X	129	ASP	-1	-0.861	-0.933	35.591	0.004	0.004	0.000	0.000	0.000	0.000
126	X	130	GLU	-1	-0.922	-0.936	38.662	0.015	0.015	0.000	0.000	0.000	0.000
127	X	131	GLU	-1	-0.932	-0.967	42.089	0.012	0.012	0.000	0.000	0.000	0.000
128	X	132	ARG	1	0.888	0.935	40.906	-0.021	-0.021	0.000	0.000	0.000	0.000
129	X	133	ALA	0	0.010	0.006	39.164	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	134	GLN	0	0.019	0.001	35.757	0.003	0.003	0.000	0.000	0.000	0.000
131	X	135	ILE	0	-0.028	-0.014	34.037	-0.005	-0.005	0.000	0.000	0.000	0.000
132	X	136	MET	0	0.015	0.045	28.386	0.005	0.005	0.000	0.000	0.000	0.000
133	X	137	ILE	0	-0.024	-0.017	31.911	-0.009	-0.009	0.000	0.000	0.000	0.000
134	X	138	ASN	0	0.059	0.022	30.346	0.014	0.014	0.000	0.000	0.000	0.000
135	X	139	GLN	0	0.016	0.007	31.608	-0.001	-0.001	0.000	0.000	0.000	0.000
136	X	140	GLN	0	-0.050	-0.035	31.030	-0.006	-0.006	0.000	0.000	0.000	0.000
137	X	141	PHE	0	-0.064	-0.039	32.818	-0.004	-0.004	0.000	0.000	0.000	0.000
138	X	142	LEU	0	0.047	0.033	36.666	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	143	LEU	0	0.009	0.010	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	144	LEU	0	-0.005	0.011	38.981	-0.002	-0.002	0.000	0.000	0.000	0.000
141	X	145	PHE	0	0.042	0.000	35.307	-0.002	-0.002	0.000	0.000	0.000	0.000
142	X	146	GLN	0	-0.023	-0.028	40.697	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	147	ASP	-1	-0.916	-0.967	43.298	0.004	0.004	0.000	0.000	0.000	0.000
144	X	148	GLY	0	-0.067	-0.039	44.109	-0.002	-0.002	0.000	0.000	0.000	0.000
145	X	149	LEU	0	-0.003	-0.006	40.557	-0.003	-0.003	0.000	0.000	0.000	0.000
146	X	150	LYS	1	0.874	0.937	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	151	LYS	1	0.910	0.949	47.329	0.014	0.014	0.000	0.000	0.000	0.000
148	X	152	ILE	0	0.048	0.053	43.482	-0.003	-0.003	0.000	0.000	0.000	0.000
149	X	153	GLY	0	0.025	0.014	46.774	0.001	0.001	0.000	0.000	0.000	0.000
150	X	154	ARG	1	0.855	0.908	49.098	0.012	0.012	0.000	0.000	0.000	0.000
151	X	155	ILE	0	-0.032	0.011	47.718	0.001	0.001	0.000	0.000	0.000	0.000
152	X	156	PRO	0	-0.006	0.000	49.594	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	157	VAL	0	0.005	0.010	44.814	0.001	0.001	0.000	0.000	0.000	0.000
154	X	158	SER	0	0.004	-0.017	46.734	-0.002	-0.002	0.000	0.000	0.000	0.000
155	X	159	LEU	0	-0.013	0.021	39.986	0.001	0.001	0.000	0.000	0.000	0.000
156	X	160	GLU	-1	-0.886	-0.927	42.372	0.023	0.023	0.000	0.000	0.000	0.000
157	X	161	GLU	-1	-0.827	-0.890	36.614	0.041	0.041	0.000	0.000	0.000	0.000
158	X	162	ARG	1	0.761	0.866	37.971	-0.030	-0.030	0.000	0.000	0.000	0.000
159	X	163	PRO	0	0.041	0.016	35.675	0.002	0.002	0.000	0.000	0.000	0.000
160	X	164	PHE	0	0.060	0.012	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
161	X	165	THR	0	-0.028	-0.026	32.542	0.002	0.002	0.000	0.000	0.000	0.000
162	X	166	GLU	-1	-0.933	-0.952	34.296	0.042	0.042	0.000	0.000	0.000	0.000
163	X	167	LYS	1	0.853	0.944	29.659	-0.050	-0.050	0.000	0.000	0.000	0.000
164	X	168	ILE	0	-0.002	-0.001	34.126	0.003	0.003	0.000	0.000	0.000	0.000
165	X	169	ASP	-1	-0.882	-0.934	31.062	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:5:GLY)