FMO DATABASE

FMODB ID: 89K1Y

Calculation Name: 1FPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FPO

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6L9

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:

Apendix: None

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	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1721202.360262
FMO2-HF: Nuclear repulsion	1650308.934724
FMO2-HF: Total energy	-70893.425538
FMO2-MP2: Total energy	-71099.850429

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:1:MET)

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

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.
-8.64	-2.819	12.446	-5.693	-12.573	-0.018

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.004

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	3	TYR	0	-0.045	-0.026	3.751	-0.963	1.275	-0.019	-1.010	-1.209	0.001
4	A	4	PHE	0	-0.005	-0.008	2.482	-0.360	1.264	0.586	-0.541	-1.669	0.001
5	A	5	THR	0	-0.002	-0.012	3.605	-0.086	0.505	0.008	-0.175	-0.424	-0.001
6	A	6	LEU	0	-0.024	0.005	5.188	0.397	0.485	-0.001	-0.005	-0.082	0.000
7	A	7	PHE	0	-0.001	0.004	8.046	0.225	0.225	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.019	0.022	8.442	0.108	0.108	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.064	-0.041	7.349	0.068	0.068	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.007	0.008	6.078	0.229	0.229	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.036	0.005	2.711	-1.575	-0.919	1.123	-0.426	-1.352	0.001
12	A	12	ARG	1	0.875	0.935	4.635	-0.581	-0.438	-0.001	-0.032	-0.110	0.000
13	A	13	TYR	0	0.053	0.013	7.696	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.039	0.025	10.739	0.045	0.045	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.014	-0.007	9.345	0.076	0.076	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.756	-0.861	12.798	-0.146	-0.146	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.064	0.017	15.310	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.043	-0.010	16.537	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.014	-0.007	15.926	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.046	-0.009	11.324	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.003	-0.019	14.700	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.016	-0.007	17.989	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.856	0.923	11.956	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.012	0.009	15.102	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.020	0.003	16.144	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.847	-0.899	18.068	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.033	0.007	12.729	0.016	0.016	0.000	0.000	0.000	0.000
28	A	28	GLN	0	0.003	0.000	17.164	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.839	0.903	19.534	0.070	0.070	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.079	-0.055	18.954	0.024	0.024	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.031	-0.019	15.894	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.020	-0.002	20.918	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.043	0.003	24.095	0.013	0.013	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.837	-0.908	26.218	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.801	0.917	23.550	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.008	-0.012	22.538	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.005	0.011	27.832	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.046	-0.021	30.915	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.026	0.035	29.464	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.061	-0.070	28.803	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.034	-0.004	28.314	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.001	0.004	25.489	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.806	-0.868	23.887	0.029	0.029	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.023	-0.014	23.653	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.025	-0.003	21.781	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.027	0.016	19.778	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.034	0.023	18.892	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.007	-0.001	19.547	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.003	-0.008	16.542	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.006	0.015	14.830	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.037	0.019	14.786	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.011	0.003	15.962	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.020	-0.018	9.938	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.032	-0.016	11.093	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.024	-0.036	12.857	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.033	0.021	9.992	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.030	0.027	8.670	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.007	-0.004	9.551	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.001	-0.002	12.740	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.015	-0.006	7.991	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.016	0.011	6.328	0.058	0.058	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.901	0.956	10.392	0.507	0.507	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.004	0.002	13.739	0.046	0.046	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.013	-0.001	13.439	-0.083	-0.083	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.034	0.015	13.811	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.008	0.018	11.834	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.837	0.921	9.101	0.323	0.323	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.005	0.001	8.686	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.756	-0.868	10.051	-0.720	-0.720	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.019	0.016	2.455	-4.003	-2.358	1.434	-1.045	-2.035	-0.015
71	A	71	LEU	0	-0.004	0.005	4.468	-0.577	-0.438	-0.001	-0.005	-0.132	0.000
72	A	72	LEU	0	0.006	0.005	6.109	-0.155	-0.155	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.022	-0.014	6.019	-0.081	-0.081	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.057	-0.023	1.983	-0.773	-2.210	9.318	-2.452	-5.429	-0.005
75	A	75	HIS	1	0.822	0.920	4.857	1.191	1.325	-0.001	-0.002	-0.131	0.000
76	A	76	GLY	0	0.019	0.018	7.557	0.254	0.254	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.043	-0.019	10.156	0.158	0.158	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.778	-0.868	10.979	-0.702	-0.702	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.057	-0.046	12.280	0.094	0.094	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.023	-0.002	13.888	0.055	0.055	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.053	-0.049	15.526	0.065	0.065	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.923	-0.965	17.824	-0.240	-0.240	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.045	-0.021	21.191	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.029	-0.005	16.837	0.030	0.030	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.011	0.003	20.258	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.035	-0.015	22.304	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.805	0.874	18.313	0.311	0.311	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.788	-0.884	24.410	-0.169	-0.169	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.023	-0.007	26.185	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.021	0.024	29.698	0.007	0.007	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.025	-0.015	26.040	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.028	-0.021	27.271	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.010	0.020	30.433	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.785	-0.874	29.891	-0.160	-0.160	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.045	-0.052	28.561	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.028	0.000	32.007	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.882	-0.944	35.173	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.041	-0.025	32.313	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.874	0.929	30.402	0.149	0.149	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.901	-0.939	36.381	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.790	-0.863	38.750	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.062	-0.034	35.261	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.871	-0.942	39.062	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.882	-0.922	41.382	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.062	-0.040	41.113	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.921	-0.974	41.215	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.074	-0.034	43.769	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.052	-0.028	46.704	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.767	0.863	46.281	0.070	0.070	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.838	-0.911	45.649	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.865	-0.956	43.923	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.037	-0.006	42.984	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.781	0.862	42.716	0.074	0.074	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.036	0.032	38.102	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.774	-0.867	38.436	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.008	-0.012	37.858	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.009	0.008	34.390	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.027	0.010	33.085	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.750	0.856	32.782	0.079	0.079	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.758	0.848	32.902	0.092	0.092	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.033	0.018	29.549	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.864	0.936	28.509	0.126	0.126	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.949	0.985	27.799	0.124	0.124	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.010	0.006	28.241	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.010	0.002	20.923	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.882	-0.958	23.790	-0.190	-0.190	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.053	-0.043	23.517	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.855	0.909	22.849	0.183	0.183	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.035	0.026	18.176	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.098	-0.056	18.802	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.022	0.019	19.156	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.010	0.004	14.575	-0.026	-0.026	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.038	-0.023	14.629	-0.039	-0.039	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.839	-0.911	14.674	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.032	0.030	15.855	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.058	-0.026	10.137	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.976	-0.979	10.971	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.070	-0.047	12.812	0.056	0.056	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.858	-0.932	8.601	-0.404	-0.404	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.065	-0.021	11.768	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.023	-0.044	7.731	-0.108	-0.108	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.774	-0.878	12.446	-0.365	-0.365	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.009	-0.001	15.824	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.031	0.024	13.289	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.005	-0.006	13.950	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.759	-0.880	15.381	-0.247	-0.247	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.044	-0.055	18.370	0.027	0.027	0.000	0.000	0.000	0.000
148	A	148	CYS	0	0.011	0.000	15.408	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.860	0.939	16.367	0.444	0.444	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.766	0.895	19.659	0.269	0.269	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.022	0.001	18.747	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.818	0.874	15.408	0.495	0.495	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.011	-0.001	21.538	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.059	0.026	24.939	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.914	-0.943	23.086	-0.242	-0.242	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.935	0.977	23.115	0.267	0.267	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.002	0.021	27.321	0.012	0.012	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.821	0.883	25.703	0.203	0.203	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.050	-0.036	27.757	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.023	-0.012	30.044	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.069	0.040	32.778	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.730	-0.854	30.639	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.040	-0.023	31.679	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.003	0.019	35.517	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.902	-0.967	37.002	-0.098	-0.098	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.006	-1.006	36.172	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.809	0.897	37.773	0.107	0.107	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.013	0.023	42.511	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.046	0.031	44.193	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.868	-0.890	46.419	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.098	-0.052	48.235	0.005	0.005	0.000	0.000	0.000	0.000

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