FMO DATABASE

FMODB ID: Q1K5Y

Calculation Name: 1AHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AHS

Chain ID: A

ChEMBL ID:

UniProt ID: P36325

Base Structure: X-ray

Registration Date: 2023-03-13

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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-993308.30936
FMO2-HF: Nuclear repulsion	946153.191367
FMO2-HF: Total energy	-47155.117994
FMO2-MP2: Total energy	-47292.565121

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:126:THR)

Summations of interaction energy for fragment #1(A:126:THR)

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.
-6.863	-1.878	0.613	-2.152	-3.445	0.007

Interaction energy analysis for fragmet #1(A:126:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.015

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

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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	128	PRO	0	-0.007	0.014	3.478	0.945	3.816	0.045	-1.428	-1.487	0.006
4	A	129	TYR	0	-0.032	-0.041	5.186	0.073	0.160	-0.001	-0.003	-0.083	0.000
5	A	130	ALA	0	-0.022	-0.008	3.018	-0.903	-0.111	0.192	-0.364	-0.620	0.003
6	A	131	GLY	0	-0.010	-0.012	5.038	-0.492	-0.405	-0.001	-0.003	-0.083	0.000
7	A	132	ALA	0	-0.072	-0.019	7.786	-0.295	-0.295	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.017	-0.015	10.898	0.129	0.129	0.000	0.000	0.000	0.000
9	A	134	GLU	-1	-0.902	-0.926	13.796	0.151	0.151	0.000	0.000	0.000	0.000
10	A	135	VAL	0	-0.002	-0.006	12.422	0.010	0.010	0.000	0.000	0.000	0.000
11	A	136	GLN	0	0.001	-0.005	15.463	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	137	GLN	0	0.023	0.010	17.793	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	138	SER	0	-0.041	-0.045	17.711	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	139	GLY	0	0.040	0.006	19.646	0.005	0.005	0.000	0.000	0.000	0.000
15	A	140	ARG	1	0.852	0.927	22.924	-0.072	-0.072	0.000	0.000	0.000	0.000
16	A	141	TYR	0	-0.052	-0.073	24.370	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	142	TYR	0	0.001	-0.028	23.337	0.009	0.009	0.000	0.000	0.000	0.000
18	A	143	VAL	0	0.001	0.002	25.191	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	144	PRO	0	-0.018	0.009	26.527	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	145	GLN	0	0.003	-0.009	28.682	0.003	0.003	0.000	0.000	0.000	0.000
21	A	146	GLY	0	0.009	0.016	29.032	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	147	ARG	1	0.944	0.953	29.539	0.050	0.050	0.000	0.000	0.000	0.000
23	A	148	THR	0	0.005	0.003	25.296	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	149	ARG	1	0.874	0.942	20.024	-0.061	-0.061	0.000	0.000	0.000	0.000
25	A	150	GLY	0	0.004	0.011	19.548	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	151	GLY	0	0.016	0.006	17.114	0.022	0.022	0.000	0.000	0.000	0.000
27	A	152	TYR	0	-0.021	-0.023	12.009	0.005	0.005	0.000	0.000	0.000	0.000
28	A	153	ILE	0	-0.044	-0.013	13.377	0.036	0.036	0.000	0.000	0.000	0.000
29	A	154	ASN	0	0.026	-0.007	9.310	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	155	SER	0	0.046	0.012	4.746	-0.503	-0.398	-0.001	-0.011	-0.093	0.000
31	A	156	ASN	0	0.030	0.025	5.218	-0.472	-0.472	0.000	0.000	0.000	0.000
32	A	157	ILE	0	-0.020	0.017	8.522	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	158	ALA	0	0.041	0.019	12.194	0.150	0.150	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.756	-0.851	14.632	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	160	VAL	0	0.006	-0.007	18.461	0.012	0.012	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.035	0.034	21.374	0.001	0.001	0.000	0.000	0.000	0.000
37	A	162	MET	0	-0.015	-0.013	24.878	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.769	-0.866	27.780	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	164	ALA	0	-0.041	-0.006	31.568	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	165	GLY	0	-0.014	0.008	34.413	0.002	0.002	0.000	0.000	0.000	0.000
41	A	166	ALA	0	-0.037	-0.010	30.297	0.001	0.001	0.000	0.000	0.000	0.000
42	A	167	ALA	0	0.016	-0.013	28.490	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	168	GLY	0	-0.013	-0.005	25.673	0.013	0.013	0.000	0.000	0.000	0.000
44	A	169	GLN	0	-0.041	-0.019	22.168	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	170	VAL	0	0.028	0.013	17.804	0.018	0.018	0.000	0.000	0.000	0.000
46	A	171	ASN	0	0.067	0.024	17.385	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	172	ALA	0	-0.023	-0.017	16.131	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	173	LEU	0	-0.044	0.009	14.727	0.031	0.031	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.049	0.026	13.003	0.001	0.001	0.000	0.000	0.000	0.000
50	A	175	ALA	0	0.026	0.017	11.626	-0.140	-0.140	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.031	0.043	7.875	0.115	0.115	0.000	0.000	0.000	0.000
52	A	177	ARG	1	0.922	0.942	9.563	0.353	0.353	0.000	0.000	0.000	0.000
53	A	178	ARG	1	0.965	0.970	10.685	0.193	0.193	0.000	0.000	0.000	0.000
54	A	179	GLY	0	-0.006	-0.004	11.900	0.108	0.108	0.000	0.000	0.000	0.000
55	A	180	ASP	-1	-0.847	-0.884	5.086	-3.644	-3.571	-0.001	-0.001	-0.071	0.000
56	A	181	ALA	0	-0.020	-0.016	7.928	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	182	VAL	0	-0.009	-0.002	9.098	0.141	0.141	0.000	0.000	0.000	0.000
58	A	183	MET	0	-0.042	-0.021	10.555	0.208	0.208	0.000	0.000	0.000	0.000
59	A	184	ILE	0	-0.012	-0.003	8.897	-0.247	-0.247	0.000	0.000	0.000	0.000
60	A	185	TYR	0	0.016	0.007	10.559	0.199	0.199	0.000	0.000	0.000	0.000
61	A	186	PHE	0	-0.011	-0.015	11.521	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	187	VAL	0	0.039	0.041	13.744	0.064	0.064	0.000	0.000	0.000	0.000
63	A	188	TRP	0	-0.005	-0.026	16.395	0.008	0.008	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.866	0.897	16.257	0.331	0.331	0.000	0.000	0.000	0.000
65	A	190	PRO	0	-0.004	0.017	21.965	0.008	0.008	0.000	0.000	0.000	0.000
66	A	191	LEU	0	0.006	0.009	21.023	0.001	0.001	0.000	0.000	0.000	0.000
67	A	192	ARG	1	0.849	0.898	24.958	0.068	0.068	0.000	0.000	0.000	0.000
68	A	193	ILE	0	-0.013	-0.007	27.020	0.006	0.006	0.000	0.000	0.000	0.000
69	A	194	PHE	0	-0.030	-0.009	25.911	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	195	CYS	0	-0.058	-0.016	26.493	0.007	0.007	0.000	0.000	0.000	0.000
71	A	196	ASP	-1	-0.729	-0.875	28.164	0.016	0.016	0.000	0.000	0.000	0.000
72	A	197	PRO	0	0.005	-0.003	29.682	0.008	0.008	0.000	0.000	0.000	0.000
73	A	198	GLN	0	-0.028	-0.017	30.728	0.012	0.012	0.000	0.000	0.000	0.000
74	A	199	GLY	0	-0.053	-0.017	30.425	0.005	0.005	0.000	0.000	0.000	0.000
75	A	200	ALA	0	-0.002	0.012	31.491	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	SER	0	0.012	-0.003	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.026	-0.011	31.012	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.789	-0.875	30.603	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	204	SER	0	0.010	-0.002	27.416	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	ALA	0	-0.023	-0.007	29.936	0.001	0.001	0.000	0.000	0.000	0.000
81	A	206	PRO	0	0.010	0.002	31.039	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	207	GLY	0	0.012	-0.005	32.407	0.004	0.004	0.000	0.000	0.000	0.000
83	A	208	THR	0	-0.041	-0.015	27.216	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	209	PHE	0	-0.035	-0.013	26.889	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	210	VAL	0	0.034	0.011	20.790	0.004	0.004	0.000	0.000	0.000	0.000
86	A	211	THR	0	-0.049	-0.029	24.111	0.011	0.011	0.000	0.000	0.000	0.000
87	A	212	VAL	0	0.004	0.005	19.161	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	213	ASP	-1	-0.840	-0.945	22.111	-0.307	-0.307	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.056	-0.010	24.005	0.015	0.015	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.006	0.003	24.678	0.020	0.020	0.000	0.000	0.000	0.000
91	A	216	ASN	0	-0.042	-0.031	25.030	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	217	VAL	0	0.043	0.028	20.887	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.038	0.036	24.341	0.013	0.013	0.000	0.000	0.000	0.000
94	A	219	ALA	0	-0.022	-0.019	23.109	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	220	GLY	0	-0.041	-0.019	21.079	0.017	0.017	0.000	0.000	0.000	0.000
96	A	221	ASP	-1	-0.886	-0.938	20.957	-0.299	-0.299	0.000	0.000	0.000	0.000
97	A	222	VAL	0	-0.058	-0.037	15.983	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	223	VAL	0	-0.014	-0.001	16.972	0.030	0.030	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.007	0.002	15.233	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	225	TRP	0	-0.026	-0.022	13.010	0.050	0.050	0.000	0.000	0.000	0.000
101	A	226	ASN	0	0.071	0.030	14.135	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	227	THR	0	-0.008	-0.009	12.381	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	228	ILE	0	-0.057	-0.027	14.890	0.048	0.048	0.000	0.000	0.000	0.000
104	A	229	ALA	0	0.033	0.023	18.551	0.041	0.041	0.000	0.000	0.000	0.000
105	A	230	PRO	0	-0.030	0.014	19.842	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	231	VAL	0	0.041	0.013	17.641	0.000	0.000	0.000	0.000	0.000	0.000
107	A	232	ASN	0	-0.017	-0.007	21.043	0.020	0.020	0.000	0.000	0.000	0.000
108	A	233	VAL	0	0.026	0.003	21.518	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.009	0.001	24.745	0.015	0.015	0.000	0.000	0.000	0.000
110	A	235	ASN	0	-0.018	-0.032	28.097	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.022	0.015	30.235	0.009	0.009	0.000	0.000	0.000	0.000
112	A	237	GLY	0	0.026	0.026	33.257	0.005	0.005	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.002	-0.015	35.109	0.002	0.002	0.000	0.000	0.000	0.000
114	A	239	ARG	1	0.836	0.913	33.409	0.057	0.057	0.000	0.000	0.000	0.000
115	A	240	ARG	1	0.884	0.949	30.924	0.002	0.002	0.000	0.000	0.000	0.000
116	A	241	SER	0	0.001	-0.019	27.670	0.001	0.001	0.000	0.000	0.000	0.000
117	A	242	ILE	0	-0.013	0.004	22.502	0.007	0.007	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.014	0.006	21.722	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	244	GLN	0	-0.005	-0.012	17.155	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	245	PHE	0	-0.003	-0.009	14.972	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.820	-0.901	12.145	-0.406	-0.406	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.021	-0.015	7.608	0.009	0.009	0.000	0.000	0.000	0.000
123	A	248	LEU	0	-0.016	-0.005	9.412	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	249	TRP	0	0.015	0.001	7.900	-0.361	-0.361	0.000	0.000	0.000	0.000
125	A	250	TYR	0	-0.076	-0.065	2.545	-1.076	-0.106	0.380	-0.342	-1.008	-0.002
126	A	251	THR	0	0.009	0.027	6.403	-0.168	-0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:THR)