FMO DATABASE

FMODB ID: N9YVQ

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1666374.005738
FMO2-HF: Nuclear repulsion	1603498.519585
FMO2-HF: Total energy	-62875.486153
FMO2-MP2: Total energy	-63061.881832

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.
-6.528	-0.58	1.019	-2.235	-4.732	-0.01

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 : 0.024 / q_NPA : 0.000

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	-0.021	-0.013	3.822	-1.276	0.186	-0.016	-0.735	-0.711	0.002
4	A	15	ALA	0	-0.004	-0.004	6.748	0.023	0.023	0.000	0.000	0.000	0.000
5	A	16	THR	0	-0.053	-0.016	8.424	0.190	0.190	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.029	0.019	10.723	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	18	THR	0	-0.011	-0.006	13.319	0.074	0.074	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.005	0.003	16.074	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	20	HIS	1	0.845	0.905	18.428	-0.167	-0.167	0.000	0.000	0.000	0.000
10	A	21	THR	0	-0.025	-0.049	20.985	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	22	ASN	0	0.106	0.056	23.654	0.012	0.012	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.825	0.915	24.604	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.045	0.031	22.740	0.007	0.007	0.000	0.000	0.000	0.000
14	A	25	ASP	-1	-0.844	-0.886	18.801	0.197	0.197	0.000	0.000	0.000	0.000
15	A	26	ILE	0	-0.008	-0.014	14.549	0.016	0.016	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.920	0.968	12.888	-0.571	-0.571	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.007	-0.018	9.490	0.050	0.050	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.004	0.002	5.138	0.036	0.036	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.005	0.001	6.900	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.018	-0.001	2.801	-1.858	-0.336	0.527	-0.517	-1.531	-0.003
21	A	32	GLY	0	0.021	0.006	5.229	-0.125	-0.045	-0.001	-0.001	-0.077	0.000
22	A	33	ASN	0	0.006	-0.007	4.598	0.406	0.500	-0.001	-0.003	-0.090	0.000
23	A	34	HIS	0	-0.072	-0.025	2.692	-2.731	-0.726	0.506	-0.868	-1.644	-0.009
24	A	35	ALA	0	0.010	0.011	7.033	0.203	0.203	0.000	0.000	0.000	0.000
25	A	36	PRO	0	0.040	0.025	9.722	0.098	0.098	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.947	0.964	11.530	0.302	0.302	0.000	0.000	0.000	0.000
27	A	38	THR	0	-0.019	-0.039	12.092	0.072	0.072	0.000	0.000	0.000	0.000
28	A	39	VAL	0	0.014	0.018	8.654	0.073	0.073	0.000	0.000	0.000	0.000
29	A	40	ALA	0	0.001	0.007	12.101	0.071	0.071	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.020	0.006	14.989	0.052	0.052	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.001	-0.002	14.017	0.026	0.026	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.036	0.011	13.658	0.033	0.033	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.022	0.007	16.462	0.021	0.021	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.036	-0.023	19.552	0.014	0.014	0.000	0.000	0.000	0.000
35	A	46	ALA	0	-0.030	-0.013	18.279	0.011	0.011	0.000	0.000	0.000	0.000
36	A	47	GLN	0	0.008	-0.005	19.115	0.030	0.030	0.000	0.000	0.000	0.000
37	A	48	GLY	0	-0.010	0.015	21.860	0.003	0.003	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.069	-0.025	21.754	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	LYS	1	0.889	0.944	20.855	0.095	0.095	0.000	0.000	0.000	0.000
40	A	51	ASP	-1	-0.922	-0.945	23.630	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	52	TYR	0	-0.098	-0.047	25.533	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	53	SER	0	0.028	0.008	27.449	0.004	0.004	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.066	-0.028	28.969	0.003	0.003	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.016	-0.012	31.329	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	ASN	0	0.026	0.026	28.110	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.003	-0.010	27.294	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.046	-0.009	29.216	0.004	0.004	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.031	-0.007	31.854	0.000	0.000	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.016	-0.009	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	PRO	0	0.005	-0.010	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	SER	0	-0.019	-0.009	30.153	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.052	0.029	28.299	0.005	0.005	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.026	0.000	24.117	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	65	PHE	0	-0.028	-0.008	23.352	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	66	TYR	0	-0.059	-0.063	18.988	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	67	ASP	-1	-0.843	-0.914	23.762	0.065	0.065	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.008	-0.001	25.951	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	69	ALA	0	-0.037	-0.007	24.264	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.005	0.006	25.714	0.009	0.009	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.024	-0.026	19.059	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	72	HIS	0	-0.014	-0.013	24.493	0.007	0.007	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.904	0.956	23.151	0.028	0.028	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.028	0.009	23.685	0.002	0.002	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.025	0.025	23.538	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	GLN	0	0.045	0.000	23.118	0.006	0.006	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.013	0.002	21.499	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	78	PHE	0	-0.050	-0.011	19.459	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	79	MET	0	-0.047	-0.026	18.115	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	80	ILE	0	0.023	0.032	18.423	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.065	-0.006	19.034	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	GLY	0	-0.005	0.001	20.768	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.032	0.026	21.679	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.764	-0.869	22.635	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	85	PRO	0	0.034	0.031	26.018	0.008	0.008	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.012	-0.005	28.259	0.004	0.004	0.000	0.000	0.000	0.000
76	A	87	GLY	0	0.039	0.027	28.739	0.003	0.003	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.087	-0.060	29.804	0.001	0.001	0.000	0.000	0.000	0.000
78	A	89	GLY	0	0.028	0.020	27.283	0.000	0.000	0.000	0.000	0.000	0.000
79	A	90	ARG	1	0.929	0.955	27.878	0.013	0.013	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.018	0.004	28.998	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	92	GLY	0	0.013	-0.003	25.605	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	93	PRO	0	0.008	0.014	23.200	0.007	0.007	0.000	0.000	0.000	0.000
83	A	94	GLY	0	0.020	0.020	26.379	0.001	0.001	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.062	-0.059	21.500	0.001	0.001	0.000	0.000	0.000	0.000
85	A	96	LYS	1	0.959	0.990	24.176	0.085	0.085	0.000	0.000	0.000	0.000
86	A	97	PHE	0	-0.063	-0.034	16.478	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	ALA	0	0.013	0.000	19.071	0.002	0.002	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.817	-0.908	16.531	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.809	-0.897	12.349	-0.440	-0.440	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.025	-0.010	11.900	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	102	HIS	0	0.083	0.036	6.257	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	103	PRO	0	-0.029	-0.016	9.478	0.010	0.010	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.914	-0.964	4.011	-1.720	-1.413	0.001	-0.052	-0.256	0.000
94	A	105	LEU	0	-0.052	-0.011	3.584	-0.355	-0.088	0.004	-0.035	-0.237	0.000
95	A	106	GLN	0	-0.012	-0.013	6.864	0.206	0.206	0.000	0.000	0.000	0.000
96	A	107	PHE	0	-0.002	-0.015	8.975	0.003	0.003	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.933	-0.974	8.842	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	109	LYS	1	0.920	0.958	5.044	0.158	0.158	0.000	0.000	0.000	0.000
99	A	110	PRO	0	-0.041	-0.002	11.114	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	111	TYR	0	-0.013	-0.020	10.727	0.035	0.035	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.014	0.019	7.107	0.052	0.052	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.010	0.009	9.790	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.013	-0.008	10.722	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	115	MET	0	-0.006	0.013	13.164	0.044	0.044	0.000	0.000	0.000	0.000
105	A	116	ALA	0	-0.016	-0.008	16.337	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	117	ASN	0	-0.049	-0.036	18.866	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	ALA	0	0.026	0.015	21.927	0.008	0.008	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.014	0.003	23.295	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.008	0.001	21.720	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	121	GLY	0	-0.007	0.015	21.429	0.011	0.011	0.000	0.000	0.000	0.000
111	A	122	THR	0	-0.065	-0.069	22.308	0.014	0.014	0.000	0.000	0.000	0.000
112	A	123	ASN	0	-0.035	-0.014	18.260	0.015	0.015	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.063	0.015	20.828	0.003	0.003	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.009	-0.021	20.559	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.013	0.011	20.326	0.012	0.012	0.000	0.000	0.000	0.000
116	A	127	PHE	0	0.006	0.014	16.136	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	128	PHE	0	-0.047	-0.035	15.943	0.016	0.016	0.000	0.000	0.000	0.000
118	A	129	ILE	0	0.048	0.026	13.213	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	130	THR	0	-0.033	-0.015	13.067	0.012	0.012	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.046	0.024	14.735	0.030	0.030	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.021	0.009	16.192	0.011	0.011	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.916	0.968	14.059	0.017	0.017	0.000	0.000	0.000	0.000
123	A	134	THR	0	0.030	0.006	14.938	0.012	0.012	0.000	0.000	0.000	0.000
124	A	135	PRO	0	0.056	0.028	15.422	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.012	-0.001	16.471	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	137	LEU	0	0.002	0.000	15.969	0.000	0.000	0.000	0.000	0.000	0.000
127	A	138	ASN	0	0.056	0.024	13.114	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	139	ARG	1	0.899	0.945	14.245	0.302	0.302	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.925	0.986	15.980	0.154	0.154	0.000	0.000	0.000	0.000
130	A	141	HIS	0	0.005	0.011	15.366	0.021	0.021	0.000	0.000	0.000	0.000
131	A	142	THR	0	-0.006	0.006	11.949	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	143	ILE	0	0.032	0.031	7.278	0.048	0.048	0.000	0.000	0.000	0.000
133	A	144	PHE	0	-0.032	-0.035	8.186	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.032	0.004	6.960	0.013	0.013	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.897	-0.938	4.224	0.220	0.431	-0.001	-0.024	-0.186	0.000
136	A	147	VAL	0	-0.048	-0.008	7.475	0.196	0.196	0.000	0.000	0.000	0.000
137	A	148	ILE	0	-0.022	-0.007	8.125	0.036	0.036	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.806	-0.880	9.636	0.474	0.474	0.000	0.000	0.000	0.000
139	A	150	ALA	0	0.036	-0.005	13.051	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.961	-0.981	15.384	0.216	0.216	0.000	0.000	0.000	0.000
141	A	152	SER	0	0.036	-0.007	14.388	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	153	GLN	0	-0.033	-0.017	11.023	-0.095	-0.095	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.939	0.974	15.598	-0.241	-0.241	0.000	0.000	0.000	0.000
144	A	155	VAL	0	0.023	0.042	19.056	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.001	-0.001	15.383	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.885	-0.950	18.359	0.080	0.080	0.000	0.000	0.000	0.000
147	A	158	ALA	0	-0.043	0.006	20.257	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	159	ILE	0	-0.006	-0.004	20.683	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	160	SER	0	-0.069	-0.072	20.887	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.901	0.948	22.959	-0.102	-0.102	0.000	0.000	0.000	0.000
151	A	162	THR	0	-0.030	0.008	26.047	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	ALA	0	-0.007	0.002	28.312	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	THR	0	0.002	-0.008	28.367	0.002	0.002	0.000	0.000	0.000	0.000
154	A	165	ASP	-1	-0.867	-0.922	31.763	0.006	0.006	0.000	0.000	0.000	0.000
155	A	166	GLY	0	-0.003	-0.022	33.234	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	ASN	0	-0.086	-0.047	32.681	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.925	-0.953	27.896	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	169	ARG	1	0.891	0.938	28.381	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.033	-0.019	27.382	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	THR	0	-0.010	-0.019	30.235	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.910	-0.957	31.521	0.049	0.049	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.043	-0.010	30.277	0.003	0.003	0.000	0.000	0.000	0.000
163	A	174	VAL	0	0.032	0.025	23.947	0.006	0.006	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.009	-0.016	26.390	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.001	-0.022	21.091	0.013	0.013	0.000	0.000	0.000	0.000
166	A	177	GLU	-1	-0.925	-0.960	23.971	0.083	0.083	0.000	0.000	0.000	0.000
167	A	178	SER	0	0.015	0.010	23.514	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.010	-0.017	17.373	0.013	0.013	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.011	0.032	18.010	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	181	ILE	0	0.019	0.009	14.122	0.029	0.029	0.000	0.000	0.000	0.000
171	A	182	SER	0	0.013	0.006	12.052	-0.027	-0.027	0.000	0.000	0.000	0.000

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