FMO DATABASE

FMODB ID: ZY79N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-990926.183735
FMO2-HF: Nuclear repulsion	943772.230032
FMO2-HF: Total energy	-47153.953703
FMO2-MP2: Total energy	-47291.409681

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.
-6.336	-1.216	0.81	-2.307	-3.62	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 : 0.026 / q_NPA : 0.010

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	-0.022	-0.005	3.114	2.195	5.554	0.541	-1.751	-2.149	0.008
4	A	129	TYR	0	0.001	-0.001	5.102	-0.331	-0.224	-0.001	-0.004	-0.101	0.000
5	A	130	ALA	0	-0.003	0.025	3.327	-0.984	-0.428	0.052	-0.222	-0.386	0.001
6	A	131	GLY	0	0.001	-0.015	5.365	-0.547	-0.511	-0.001	-0.002	-0.033	0.000
7	A	132	ALA	0	-0.038	-0.009	7.745	-0.417	-0.417	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.043	-0.038	10.574	0.143	0.143	0.000	0.000	0.000	0.000
9	A	134	GLU	-1	-0.974	-0.973	13.492	0.269	0.269	0.000	0.000	0.000	0.000
10	A	135	VAL	0	-0.019	0.002	12.345	0.014	0.014	0.000	0.000	0.000	0.000
11	A	136	GLN	0	0.035	0.013	15.254	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	137	GLN	0	0.022	0.006	17.542	0.008	0.008	0.000	0.000	0.000	0.000
13	A	138	SER	0	-0.062	-0.042	17.753	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	139	GLY	0	0.032	0.003	19.574	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	140	ARG	1	0.881	0.947	22.840	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	141	TYR	0	-0.013	-0.022	24.426	0.007	0.007	0.000	0.000	0.000	0.000
17	A	142	TYR	0	0.028	-0.017	23.278	0.008	0.008	0.000	0.000	0.000	0.000
18	A	143	VAL	0	-0.003	0.004	25.046	0.001	0.001	0.000	0.000	0.000	0.000
19	A	144	PRO	0	-0.043	0.003	26.187	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	145	GLN	0	0.051	0.005	28.221	0.004	0.004	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.033	-0.002	28.263	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	147	ARG	1	0.999	0.977	29.597	0.022	0.022	0.000	0.000	0.000	0.000
23	A	148	THR	0	-0.022	-0.003	25.116	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	149	ARG	1	0.946	0.966	20.197	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	150	GLY	0	0.018	0.018	19.222	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	151	GLY	0	-0.012	0.004	16.795	0.015	0.015	0.000	0.000	0.000	0.000
27	A	152	TYR	0	-0.038	-0.034	11.835	0.003	0.003	0.000	0.000	0.000	0.000
28	A	153	ILE	0	-0.033	-0.016	13.274	0.019	0.019	0.000	0.000	0.000	0.000
29	A	154	ASN	0	0.018	-0.008	9.529	0.022	0.022	0.000	0.000	0.000	0.000
30	A	155	SER	0	0.055	0.016	4.678	-0.467	-0.385	-0.001	-0.004	-0.076	0.000
31	A	156	ASN	0	0.009	0.020	6.098	-0.493	-0.493	0.000	0.000	0.000	0.000
32	A	157	ILE	0	0.011	0.019	8.787	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	158	ALA	0	0.042	0.034	12.283	0.150	0.150	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.788	-0.883	14.532	0.004	0.004	0.000	0.000	0.000	0.000
35	A	160	VAL	0	-0.004	-0.016	18.311	0.018	0.018	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.049	0.005	21.161	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	162	MET	0	-0.005	-0.001	24.576	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.843	-0.924	27.648	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	164	ALA	0	-0.068	-0.016	31.301	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	165	GLY	0	0.008	0.019	34.099	0.002	0.002	0.000	0.000	0.000	0.000
41	A	166	ALA	0	-0.055	-0.020	29.826	0.002	0.002	0.000	0.000	0.000	0.000
42	A	167	ALA	0	0.032	-0.002	28.802	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	168	GLY	0	-0.034	-0.014	25.585	0.014	0.014	0.000	0.000	0.000	0.000
44	A	169	GLN	0	-0.014	-0.001	22.384	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	170	VAL	0	0.018	-0.010	18.310	0.019	0.019	0.000	0.000	0.000	0.000
46	A	171	ASN	0	0.055	0.019	17.654	0.012	0.012	0.000	0.000	0.000	0.000
47	A	172	ALA	0	0.009	-0.005	16.074	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	173	LEU	0	-0.038	0.014	14.579	0.015	0.015	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.034	0.007	12.868	0.032	0.032	0.000	0.000	0.000	0.000
50	A	175	ALA	0	-0.017	0.009	12.045	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.062	0.041	7.868	0.106	0.106	0.000	0.000	0.000	0.000
52	A	177	ARG	1	0.950	0.953	8.738	0.180	0.180	0.000	0.000	0.000	0.000
53	A	178	ARG	1	0.950	0.955	10.126	0.153	0.153	0.000	0.000	0.000	0.000
54	A	179	GLY	0	-0.013	-0.005	12.208	0.078	0.078	0.000	0.000	0.000	0.000
55	A	180	ASP	-1	-0.898	-0.924	5.523	-3.521	-3.521	0.000	0.000	0.000	0.000
56	A	181	ALA	0	-0.016	-0.019	8.001	-0.223	-0.223	0.000	0.000	0.000	0.000
57	A	182	VAL	0	-0.019	0.004	8.701	0.173	0.173	0.000	0.000	0.000	0.000
58	A	183	MET	0	-0.068	-0.026	10.507	0.228	0.228	0.000	0.000	0.000	0.000
59	A	184	ILE	0	0.004	-0.001	9.228	-0.229	-0.229	0.000	0.000	0.000	0.000
60	A	185	TYR	0	0.025	0.017	10.851	0.152	0.152	0.000	0.000	0.000	0.000
61	A	186	PHE	0	-0.018	-0.015	11.744	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	187	VAL	0	0.038	0.027	13.956	0.042	0.042	0.000	0.000	0.000	0.000
63	A	188	TRP	0	0.007	-0.024	16.713	0.020	0.020	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.955	0.965	17.444	0.243	0.243	0.000	0.000	0.000	0.000
65	A	190	PRO	0	-0.007	0.022	22.226	0.012	0.012	0.000	0.000	0.000	0.000
66	A	191	LEU	0	0.014	0.013	21.094	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	192	ARG	1	0.891	0.943	25.075	0.044	0.044	0.000	0.000	0.000	0.000
68	A	193	ILE	0	0.007	-0.006	27.101	0.003	0.003	0.000	0.000	0.000	0.000
69	A	194	PHE	0	-0.028	-0.009	25.707	0.001	0.001	0.000	0.000	0.000	0.000
70	A	195	CYS	0	-0.027	-0.001	26.768	0.003	0.003	0.000	0.000	0.000	0.000
71	A	196	ASP	-1	-0.767	-0.890	28.436	0.046	0.046	0.000	0.000	0.000	0.000
72	A	197	PRO	0	0.008	-0.018	29.692	0.008	0.008	0.000	0.000	0.000	0.000
73	A	198	GLN	0	-0.078	-0.040	30.747	0.010	0.010	0.000	0.000	0.000	0.000
74	A	199	GLY	0	-0.056	-0.021	30.740	0.002	0.002	0.000	0.000	0.000	0.000
75	A	200	ALA	0	-0.003	0.021	31.824	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	SER	0	0.006	-0.010	31.393	0.003	0.003	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.039	-0.011	31.034	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.834	-0.915	30.662	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	204	SER	0	-0.020	-0.008	27.564	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	ALA	0	-0.034	-0.017	30.225	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	206	PRO	0	-0.022	-0.011	31.671	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	207	GLY	0	0.019	-0.009	32.543	0.004	0.004	0.000	0.000	0.000	0.000
83	A	208	THR	0	-0.018	0.008	27.311	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	209	PHE	0	-0.022	-0.010	27.175	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	210	VAL	0	0.048	0.019	21.107	0.008	0.008	0.000	0.000	0.000	0.000
86	A	211	THR	0	-0.028	-0.024	24.589	0.004	0.004	0.000	0.000	0.000	0.000
87	A	212	VAL	0	-0.014	-0.006	19.450	0.001	0.001	0.000	0.000	0.000	0.000
88	A	213	ASP	-1	-0.897	-0.953	22.458	-0.274	-0.274	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.022	-0.007	24.318	0.007	0.007	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.002	0.011	24.876	0.018	0.018	0.000	0.000	0.000	0.000
91	A	216	ASN	0	-0.063	-0.037	25.474	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	217	VAL	0	0.036	0.021	21.068	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.054	0.035	24.445	0.018	0.018	0.000	0.000	0.000	0.000
94	A	219	ALA	0	-0.019	-0.019	23.064	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	220	GLY	0	-0.054	-0.022	21.225	0.011	0.011	0.000	0.000	0.000	0.000
96	A	221	ASP	-1	-0.879	-0.923	21.317	-0.273	-0.273	0.000	0.000	0.000	0.000
97	A	222	VAL	0	-0.052	-0.037	15.979	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	223	VAL	0	-0.016	-0.001	17.262	0.026	0.026	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.018	0.005	15.511	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	225	TRP	0	-0.004	-0.005	13.468	0.051	0.051	0.000	0.000	0.000	0.000
101	A	226	ASN	0	0.041	0.003	14.518	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	227	THR	0	0.017	-0.003	13.040	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	228	ILE	0	-0.054	-0.018	15.401	0.043	0.043	0.000	0.000	0.000	0.000
104	A	229	ALA	0	0.014	0.016	18.993	0.041	0.041	0.000	0.000	0.000	0.000
105	A	230	PRO	0	0.006	0.018	20.371	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	231	VAL	0	0.040	0.024	18.170	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	232	ASN	0	-0.069	-0.037	21.590	0.025	0.025	0.000	0.000	0.000	0.000
108	A	233	VAL	0	0.017	-0.001	22.329	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.035	0.012	25.199	0.013	0.013	0.000	0.000	0.000	0.000
110	A	235	ASN	0	-0.034	-0.037	28.676	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.009	-0.001	30.714	0.009	0.009	0.000	0.000	0.000	0.000
112	A	237	GLY	0	0.011	0.022	33.717	0.005	0.005	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.044	0.004	35.476	0.003	0.003	0.000	0.000	0.000	0.000
114	A	239	ARG	1	0.848	0.917	33.560	0.036	0.036	0.000	0.000	0.000	0.000
115	A	240	ARG	1	0.966	0.988	30.256	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	241	SER	0	0.016	-0.006	27.906	0.000	0.000	0.000	0.000	0.000	0.000
117	A	242	ILE	0	-0.021	0.010	22.235	0.006	0.006	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.009	-0.001	21.754	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	244	GLN	0	0.003	-0.010	16.962	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	245	PHE	0	-0.011	0.004	15.148	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.906	-0.968	12.605	-0.362	-0.362	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.040	-0.028	7.907	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	248	LEU	0	-0.007	-0.002	9.672	-0.095	-0.095	0.000	0.000	0.000	0.000
124	A	249	TRP	0	0.031	0.017	7.635	-0.346	-0.346	0.000	0.000	0.000	0.000
125	A	250	TYR	0	-0.061	-0.049	2.671	-1.017	-0.037	0.220	-0.324	-0.875	-0.002
126	A	251	THR	0	0.046	0.037	6.030	-0.362	-0.362	0.000	0.000	0.000	0.000

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