FMO DATABASE

FMODB ID: LL8K9

Calculation Name: 1AHS-A-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	126
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-990737.268974
FMO2-HF: Nuclear repulsion	943583.951601
FMO2-HF: Total energy	-47153.317373
FMO2-MP2: Total energy	-47290.76581

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.
-8.113	-3.052	0.819	-2.292	-3.589	0.008

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 : 0.024 / q_NPA : 0.009

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	-0.014	0.001	3.114	2.441	5.710	0.546	-1.715	-2.101	0.008
4	A	129	TYR	0	-0.002	-0.004	5.108	-0.291	-0.184	0.000	-0.005	-0.101	0.000
5	A	130	ALA	0	-0.007	0.024	3.327	-0.978	-0.414	0.053	-0.228	-0.389	0.002
6	A	131	GLY	0	0.004	-0.014	5.365	-0.619	-0.580	0.000	-0.003	-0.037	0.000
7	A	132	ALA	0	-0.039	-0.009	7.741	-0.448	-0.448	0.000	0.000	0.000	0.000
8	A	133	VAL	0	-0.044	-0.038	10.573	0.148	0.148	0.000	0.000	0.000	0.000
9	A	134	GLU	-1	-0.978	-0.976	13.492	0.280	0.280	0.000	0.000	0.000	0.000
10	A	135	VAL	0	-0.016	0.004	12.345	0.014	0.014	0.000	0.000	0.000	0.000
11	A	136	GLN	0	0.031	0.012	15.254	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	137	GLN	0	0.020	0.004	17.542	0.008	0.008	0.000	0.000	0.000	0.000
13	A	138	SER	0	-0.059	-0.040	17.753	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	139	GLY	0	0.031	0.003	19.574	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	140	ARG	1	0.881	0.947	22.840	-0.135	-0.135	0.000	0.000	0.000	0.000
16	A	141	TYR	0	-0.017	-0.024	24.426	0.007	0.007	0.000	0.000	0.000	0.000
17	A	142	TYR	0	0.028	-0.017	23.279	0.009	0.009	0.000	0.000	0.000	0.000
18	A	143	VAL	0	-0.001	0.005	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	0.052	0.005	28.223	0.003	0.003	0.000	0.000	0.000	0.000
21	A	146	GLY	0	-0.034	-0.002	28.265	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	147	ARG	1	0.997	0.976	29.598	0.022	0.022	0.000	0.000	0.000	0.000
23	A	148	THR	0	-0.017	-0.001	25.120	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	149	ARG	1	0.943	0.965	20.197	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	150	GLY	0	0.020	0.018	19.225	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	151	GLY	0	-0.017	0.002	16.795	0.016	0.016	0.000	0.000	0.000	0.000
27	A	152	TYR	0	-0.033	-0.032	11.835	0.006	0.006	0.000	0.000	0.000	0.000
28	A	153	ILE	0	-0.036	-0.018	13.275	0.021	0.021	0.000	0.000	0.000	0.000
29	A	154	ASN	0	0.011	-0.011	9.529	0.034	0.034	0.000	0.000	0.000	0.000
30	A	155	SER	0	0.057	0.016	4.678	-0.505	-0.421	0.000	-0.005	-0.079	0.000
31	A	156	ASN	0	0.012	0.023	6.098	-0.536	-0.536	0.000	0.000	0.000	0.000
32	A	157	ILE	0	0.014	0.020	8.788	-0.180	-0.180	0.000	0.000	0.000	0.000
33	A	158	ALA	0	0.041	0.033	12.283	0.157	0.157	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.788	-0.883	14.532	0.013	0.013	0.000	0.000	0.000	0.000
35	A	160	VAL	0	-0.003	-0.015	18.311	0.018	0.018	0.000	0.000	0.000	0.000
36	A	161	CYS	0	-0.053	0.005	21.161	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	162	MET	0	-0.003	-0.001	24.576	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	163	ASP	-1	-0.840	-0.925	27.648	0.002	0.002	0.000	0.000	0.000	0.000
39	A	164	ALA	0	-0.071	-0.016	31.301	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	165	GLY	0	0.007	0.019	34.099	0.001	0.001	0.000	0.000	0.000	0.000
41	A	166	ALA	0	-0.053	-0.020	29.831	0.002	0.002	0.000	0.000	0.000	0.000
42	A	167	ALA	0	0.029	-0.003	28.807	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	168	GLY	0	-0.036	-0.016	25.590	0.014	0.014	0.000	0.000	0.000	0.000
44	A	169	GLN	0	-0.013	0.000	22.389	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	170	VAL	0	0.017	-0.011	18.315	0.020	0.020	0.000	0.000	0.000	0.000
46	A	171	ASN	0	0.057	0.020	17.659	0.012	0.012	0.000	0.000	0.000	0.000
47	A	172	ALA	0	0.007	-0.005	16.079	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	173	LEU	0	-0.044	0.011	14.582	0.016	0.016	0.000	0.000	0.000	0.000
49	A	174	LEU	0	0.037	0.007	12.873	0.033	0.033	0.000	0.000	0.000	0.000
50	A	175	ALA	0	-0.013	0.011	12.051	-0.126	-0.126	0.000	0.000	0.000	0.000
51	A	176	PRO	0	0.063	0.043	7.871	0.119	0.119	0.000	0.000	0.000	0.000
52	A	177	ARG	1	0.946	0.950	8.740	0.201	0.201	0.000	0.000	0.000	0.000
53	A	178	ARG	1	0.948	0.954	10.128	0.168	0.168	0.000	0.000	0.000	0.000
54	A	179	GLY	0	-0.019	-0.008	12.207	0.082	0.082	0.000	0.000	0.000	0.000
55	A	180	ASP	-1	-0.902	-0.927	5.522	-3.697	-3.697	0.000	0.000	0.000	0.000
56	A	181	ALA	0	-0.018	-0.022	8.000	-0.231	-0.231	0.000	0.000	0.000	0.000
57	A	182	VAL	0	-0.011	0.019	8.707	0.214	0.214	0.000	0.000	0.000	0.000
58	A	183	MET	0	-0.083	-0.031	10.530	0.265	0.265	0.000	0.000	0.000	0.000
59	A	184	ILE	0	0.008	-0.001	9.227	-0.231	-0.231	0.000	0.000	0.000	0.000
60	A	185	TYR	0	0.029	0.017	10.850	0.180	0.180	0.000	0.000	0.000	0.000
61	A	186	PHE	0	-0.020	-0.016	11.744	-0.085	-0.085	0.000	0.000	0.000	0.000
62	A	187	VAL	0	0.033	0.025	13.956	0.048	0.048	0.000	0.000	0.000	0.000
63	A	188	TRP	0	0.004	-0.026	16.713	0.025	0.025	0.000	0.000	0.000	0.000
64	A	189	ARG	1	0.956	0.964	17.445	0.242	0.242	0.000	0.000	0.000	0.000
65	A	190	PRO	0	-0.012	0.020	22.226	0.014	0.014	0.000	0.000	0.000	0.000
66	A	191	LEU	0	0.013	0.013	21.094	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	192	ARG	1	0.895	0.944	25.076	0.041	0.041	0.000	0.000	0.000	0.000
68	A	193	ILE	0	0.004	-0.007	27.103	0.003	0.003	0.000	0.000	0.000	0.000
69	A	194	PHE	0	-0.025	-0.008	25.708	0.002	0.002	0.000	0.000	0.000	0.000
70	A	195	CYS	0	-0.032	-0.003	26.769	0.003	0.003	0.000	0.000	0.000	0.000
71	A	196	ASP	-1	-0.765	-0.890	28.436	0.051	0.051	0.000	0.000	0.000	0.000
72	A	197	PRO	0	0.007	-0.018	29.692	0.009	0.009	0.000	0.000	0.000	0.000
73	A	198	GLN	0	-0.077	-0.039	30.747	0.011	0.011	0.000	0.000	0.000	0.000
74	A	199	GLY	0	-0.057	-0.021	30.740	0.002	0.002	0.000	0.000	0.000	0.000
75	A	200	ALA	0	-0.003	0.019	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	SER	0	0.006	-0.010	31.394	0.004	0.004	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.042	-0.012	31.035	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.829	-0.913	30.663	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	204	SER	0	-0.019	-0.007	27.563	0.000	0.000	0.000	0.000	0.000	0.000
80	A	205	ALA	0	-0.038	-0.018	30.226	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	206	PRO	0	-0.030	-0.014	31.671	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	207	GLY	0	0.022	-0.008	32.541	0.003	0.003	0.000	0.000	0.000	0.000
83	A	208	THR	0	-0.020	0.008	27.311	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	209	PHE	0	-0.021	-0.010	27.175	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	210	VAL	0	0.053	0.020	21.107	0.009	0.009	0.000	0.000	0.000	0.000
86	A	211	THR	0	-0.033	-0.026	24.589	0.004	0.004	0.000	0.000	0.000	0.000
87	A	212	VAL	0	-0.007	-0.002	19.450	0.001	0.001	0.000	0.000	0.000	0.000
88	A	213	ASP	-1	-0.895	-0.952	22.458	-0.288	-0.288	0.000	0.000	0.000	0.000
89	A	214	GLY	0	-0.028	-0.008	24.318	0.008	0.008	0.000	0.000	0.000	0.000
90	A	215	VAL	0	-0.002	0.010	24.876	0.019	0.019	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	0.040	0.023	21.068	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.051	0.033	24.445	0.019	0.019	0.000	0.000	0.000	0.000
94	A	219	ALA	0	-0.022	-0.020	23.064	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	220	GLY	0	-0.055	-0.023	21.226	0.011	0.011	0.000	0.000	0.000	0.000
96	A	221	ASP	-1	-0.881	-0.924	21.318	-0.281	-0.281	0.000	0.000	0.000	0.000
97	A	222	VAL	0	-0.052	-0.036	15.981	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	223	VAL	0	-0.022	-0.005	17.262	0.028	0.028	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.008	0.010	15.512	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	225	TRP	0	-0.015	-0.011	13.467	0.059	0.059	0.000	0.000	0.000	0.000
101	A	226	ASN	0	0.047	0.007	14.518	-0.091	-0.091	0.000	0.000	0.000	0.000
102	A	227	THR	0	0.028	0.004	12.984	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	228	ILE	0	-0.060	-0.022	15.401	0.051	0.051	0.000	0.000	0.000	0.000
104	A	229	ALA	0	0.009	0.013	18.992	0.046	0.046	0.000	0.000	0.000	0.000
105	A	230	PRO	0	0.004	0.016	20.371	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	231	VAL	0	0.042	0.026	18.170	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	232	ASN	0	-0.068	-0.038	21.590	0.027	0.027	0.000	0.000	0.000	0.000
108	A	233	VAL	0	0.015	0.000	22.335	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	234	GLY	0	0.038	0.012	25.199	0.014	0.014	0.000	0.000	0.000	0.000
110	A	235	ASN	0	-0.034	-0.038	28.675	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	236	PRO	0	0.005	-0.002	30.714	0.009	0.009	0.000	0.000	0.000	0.000
112	A	237	GLY	0	0.013	0.024	33.717	0.005	0.005	0.000	0.000	0.000	0.000
113	A	238	ALA	0	0.039	0.001	35.476	0.003	0.003	0.000	0.000	0.000	0.000
114	A	239	ARG	1	0.849	0.916	33.560	0.035	0.035	0.000	0.000	0.000	0.000
115	A	240	ARG	1	0.965	0.988	30.257	-0.024	-0.024	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	-0.022	0.009	22.235	0.006	0.006	0.000	0.000	0.000	0.000
118	A	243	LEU	0	-0.010	-0.001	21.754	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	244	GLN	0	0.004	-0.009	16.963	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	245	PHE	0	-0.008	0.005	15.148	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	246	GLU	-1	-0.914	-0.972	12.604	-0.348	-0.348	0.000	0.000	0.000	0.000
122	A	247	VAL	0	-0.032	-0.025	7.907	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	248	LEU	0	-0.017	-0.008	9.673	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	249	TRP	0	0.017	0.010	7.635	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	250	TYR	0	-0.091	-0.071	2.670	-1.143	-0.145	0.220	-0.336	-0.882	-0.002
126	A	251	THR	-1	-0.849	-0.913	6.031	-2.182	-2.182	0.000	0.000	0.000	0.000

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