FMO DATABASE

FMODB ID: 3913L

Calculation Name: 1W74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W74

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHW3

Base Structure: X-ray

Registration Date: 2023-09-20

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	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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1670903.939132
FMO2-HF: Nuclear repulsion	1608027.498689
FMO2-HF: Total energy	-62876.440443
FMO2-MP2: Total energy	-63063.058959

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-9.59	-2.417	3.768	-3.52	-7.422	-0.024

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.008

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	14	THR	0	-0.003	-0.005	3.848	-1.510	-0.184	-0.014	-0.664	-0.648	0.002
4	A	15	ALA	0	-0.018	-0.004	6.780	0.082	0.082	0.000	0.000	0.000	0.000
5	A	16	THR	0	-0.036	-0.020	8.405	0.320	0.320	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.036	0.036	10.864	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.047	-0.045	13.454	0.113	0.113	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.009	0.023	16.182	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	20	HIS	1	0.828	0.887	18.636	-0.180	-0.180	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.016	-0.032	21.365	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.071	0.047	24.114	0.015	0.015	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.753	0.837	25.320	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.018	0.014	23.038	0.009	0.009	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.794	-0.867	19.101	0.232	0.232	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.001	-0.011	14.795	0.018	0.018	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.934	0.973	13.346	-0.568	-0.568	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.011	-0.017	9.570	0.067	0.067	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.020	0.028	5.483	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.005	-0.010	7.132	-0.198	-0.198	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.029	0.009	2.487	-1.962	-0.540	1.604	-0.734	-2.292	-0.004
21	A	32	GLY	0	0.026	0.011	4.921	-0.233	-0.119	-0.001	-0.003	-0.110	0.000
22	A	33	ASN	0	-0.006	-0.016	3.717	0.567	0.763	0.000	-0.027	-0.170	0.000
23	A	34	HIS	0	-0.068	-0.032	2.512	-3.916	-1.262	2.105	-1.662	-3.097	-0.019
24	A	35	ALA	0	0.020	0.009	6.733	0.281	0.281	0.000	0.000	0.000	0.000
25	A	36	PRO	0	0.039	0.032	9.381	0.145	0.145	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.927	0.955	11.204	0.395	0.395	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.025	-0.052	11.831	0.097	0.097	0.000	0.000	0.000	0.000
28	A	39	VAL	0	-0.002	0.006	8.531	0.096	0.096	0.000	0.000	0.000	0.000
29	A	40	ALA	0	-0.007	-0.001	11.960	0.088	0.088	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.012	0.007	15.063	0.062	0.062	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.007	0.004	14.187	0.037	0.037	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.034	0.009	13.565	0.041	0.041	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.028	0.011	16.385	0.026	0.026	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.027	-0.013	19.420	0.017	0.017	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.030	-0.013	18.476	0.015	0.015	0.000	0.000	0.000	0.000
36	A	47	GLN	0	-0.017	-0.024	18.495	0.030	0.030	0.000	0.000	0.000	0.000
37	A	48	GLY	0	-0.003	0.012	21.933	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.055	-0.023	21.721	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.776	0.896	21.052	0.100	0.100	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.890	-0.939	23.280	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.047	-0.041	25.277	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	53	SER	0	0.029	0.014	27.545	0.005	0.005	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.069	-0.039	28.859	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.032	-0.030	30.632	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	56	ASN	0	0.008	0.012	28.070	0.001	0.001	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.009	-0.015	27.089	0.000	0.000	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.032	-0.004	29.095	0.006	0.006	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.032	-0.009	31.694	0.000	0.000	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.009	0.006	32.676	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.002	-0.010	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.009	-0.004	30.213	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.051	0.028	28.621	0.006	0.006	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.031	0.023	24.323	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.010	-0.003	23.233	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	TYR	0	-0.068	-0.066	19.013	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.835	-0.918	23.918	0.074	0.074	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.046	0.032	25.939	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.042	-0.012	24.522	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.010	-0.001	26.217	0.010	0.010	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.005	-0.014	19.022	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	72	HIS	0	-0.034	-0.016	24.557	0.008	0.008	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.815	0.899	23.889	0.017	0.017	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.020	0.002	23.865	0.006	0.006	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.017	0.006	23.481	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	76	GLN	0	0.060	0.020	22.941	0.007	0.007	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.010	-0.004	21.722	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.034	-0.015	19.200	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	79	MET	0	-0.057	-0.023	18.433	0.003	0.003	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.025	0.033	18.627	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.066	0.008	19.223	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.025	0.024	21.171	0.010	0.010	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.033	0.018	21.566	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.748	-0.839	22.544	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.013	0.017	25.945	0.009	0.009	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.026	-0.038	28.286	0.004	0.004	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.034	0.025	28.505	0.004	0.004	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.053	-0.050	29.577	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.019	0.012	27.411	0.002	0.002	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.911	0.957	27.828	0.017	0.017	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.008	0.007	28.807	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.023	0.003	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	93	PRO	0	-0.003	0.009	23.010	0.008	0.008	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.030	0.023	26.144	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.052	-0.046	21.324	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.950	0.976	23.752	0.109	0.109	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.066	-0.034	15.941	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.034	0.007	18.747	0.006	0.006	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.792	-0.886	16.010	-0.270	-0.270	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.784	-0.869	11.816	-0.573	-0.573	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.021	-0.018	11.305	-0.094	-0.094	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.059	0.050	6.096	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.033	-0.025	8.796	0.033	0.033	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.904	-0.954	3.286	-3.532	-2.553	0.069	-0.386	-0.662	-0.003
94	A	105	LEU	0	-0.050	-0.016	3.551	-0.413	-0.070	0.006	-0.042	-0.307	0.000
95	A	106	GLN	0	-0.046	-0.036	6.493	0.181	0.181	0.000	0.000	0.000	0.000
96	A	107	PHE	0	0.019	-0.002	8.969	0.043	0.043	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.889	-0.938	9.019	-0.132	-0.132	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.817	0.898	5.017	-0.536	-0.536	0.000	0.000	0.000	0.000
99	A	110	PRO	0	-0.009	0.004	11.379	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.015	-0.054	10.894	0.058	0.058	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.005	0.013	6.695	0.077	0.077	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.011	0.002	9.989	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.024	-0.004	10.802	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.038	-0.002	13.196	0.051	0.051	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.010	-0.003	16.252	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	117	ASN	0	-0.070	-0.045	18.895	0.011	0.011	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.014	0.004	21.936	0.012	0.012	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.020	0.014	23.149	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	PRO	0	0.005	0.004	20.966	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.028	-0.003	20.733	0.014	0.014	0.000	0.000	0.000	0.000
111	A	122	THR	0	-0.072	-0.060	22.132	0.019	0.019	0.000	0.000	0.000	0.000
112	A	123	ASN	0	-0.005	-0.004	17.503	0.035	0.035	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.054	0.004	20.396	0.002	0.002	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.006	-0.002	20.227	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.011	0.003	20.146	0.017	0.017	0.000	0.000	0.000	0.000
116	A	127	PHE	0	-0.007	0.003	16.284	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.022	-0.017	15.489	0.016	0.016	0.000	0.000	0.000	0.000
118	A	129	ILE	0	0.030	0.014	13.442	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	130	THR	0	-0.026	-0.005	12.930	0.011	0.011	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.012	0.005	15.073	0.044	0.044	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.040	0.021	16.380	0.007	0.007	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.855	0.925	13.568	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	134	THR	0	0.021	0.005	14.809	0.007	0.007	0.000	0.000	0.000	0.000
124	A	135	PRO	0	0.041	0.018	15.053	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.015	0.014	16.058	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.034	0.017	15.950	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	138	ASN	0	0.040	0.016	13.004	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.907	0.949	14.009	0.380	0.380	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.872	0.947	15.695	0.184	0.184	0.000	0.000	0.000	0.000
130	A	141	HIS	0	0.019	0.011	15.348	0.033	0.033	0.000	0.000	0.000	0.000
131	A	142	THR	0	0.007	0.011	11.428	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.027	0.030	7.341	0.062	0.062	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.026	-0.028	8.047	-0.160	-0.160	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.040	0.017	6.847	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.798	-0.874	4.975	0.657	0.796	-0.001	-0.002	-0.136	0.000
136	A	147	VAL	0	-0.039	-0.016	7.899	0.200	0.200	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.024	-0.004	8.481	0.030	0.030	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.780	-0.857	10.248	0.621	0.621	0.000	0.000	0.000	0.000
139	A	150	ALA	0	0.048	0.005	13.566	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.977	-0.980	16.170	0.236	0.236	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.010	-0.032	14.765	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	153	GLN	0	-0.053	-0.028	11.369	-0.113	-0.113	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.943	0.973	15.987	-0.311	-0.311	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.017	0.032	19.391	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	156	VAL	0	0.001	0.003	15.537	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.845	-0.902	18.594	0.139	0.139	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.012	0.006	20.645	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	159	ILE	0	0.024	0.012	21.191	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	160	SER	0	-0.078	-0.063	20.962	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.835	0.902	22.636	-0.144	-0.144	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.016	0.014	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	163	ALA	0	0.010	0.011	28.677	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.007	-0.003	28.791	0.002	0.002	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.818	-0.900	32.001	0.011	0.011	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.035	-0.023	33.441	0.001	0.001	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.121	-0.074	32.872	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.816	-0.906	27.569	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.910	0.950	28.346	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.029	-0.010	27.249	0.000	0.000	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.024	-0.021	30.293	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.843	-0.877	31.343	0.071	0.071	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.013	-0.021	30.445	0.003	0.003	0.000	0.000	0.000	0.000
163	A	174	VAL	0	0.055	0.041	24.387	0.006	0.006	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.017	-0.015	26.312	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.017	-0.021	20.957	0.015	0.015	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.900	-0.962	24.264	0.093	0.093	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.004	0.007	23.947	0.000	0.000	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.032	-0.010	17.755	0.018	0.018	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.027	0.007	18.374	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	181	ILE	0	0.000	-0.005	14.206	0.031	0.031	0.000	0.000	0.000	0.000
171	A	182	SER	0	-0.004	0.004	12.428	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)