FMO DATABASE

FMODB ID: MM7NZ

Calculation Name: 4B0M-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B0M

Chain ID: A

ChEMBL ID:

UniProt ID: P26949

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	135
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1109689.631916
FMO2-HF: Nuclear repulsion	1055815.068103
FMO2-HF: Total energy	-53874.563813
FMO2-MP2: Total energy	-54031.193948

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:1:ALA )

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

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.
-74.133	-72.335	-0.015	-0.842	-0.942	-0.002

Interaction energy analysis for fragmet #1(A:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.825 / q_NPA : 0.893

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	3	THR	0	-0.005	0.009	3.815	-0.770	1.028	-0.015	-0.842	-0.942	-0.002
4	A	4	PHE	0	-0.017	-0.008	6.317	0.993	0.993	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.861	-0.948	10.077	-21.457	-21.457	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.021	-0.026	13.107	0.230	0.230	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.050	0.006	16.293	1.347	1.347	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.068	-0.048	17.549	0.565	0.565	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.035	0.010	16.406	0.106	0.106	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.907	-0.956	20.131	-12.504	-12.504	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.052	-0.016	22.015	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.004	-0.025	24.594	0.385	0.385	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.060	-0.044	28.081	0.143	0.143	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.018	0.002	27.167	0.296	0.296	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.862	-0.906	24.726	-11.880	-11.880	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.041	-0.037	22.088	-0.250	-0.250	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.020	0.019	18.014	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.845	-0.900	16.018	-18.379	-18.379	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.012	-0.009	11.971	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.063	-0.041	11.647	-2.304	-2.304	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.020	0.000	11.153	-1.551	-1.551	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.049	0.025	11.096	-1.306	-1.306	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.007	0.010	7.311	-4.701	-4.701	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.011	0.021	6.435	-3.462	-3.462	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.099	-0.032	8.522	0.162	0.162	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.078	-0.038	9.018	2.305	2.305	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.002	-0.016	12.699	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.031	0.019	15.558	0.251	0.251	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.004	0.018	18.571	0.341	0.341	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.053	0.033	21.627	0.057	0.057	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.020	-0.009	24.657	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.027	-0.039	20.238	-0.465	-0.465	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.003	-0.002	25.629	0.444	0.444	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.015	0.010	24.873	-0.412	-0.412	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.043	-0.033	27.374	0.881	0.881	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.015	0.016	28.046	-0.467	-0.467	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.027	-0.023	28.623	0.284	0.284	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.063	0.032	30.511	-0.225	-0.225	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.004	-0.018	32.065	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.001	0.009	30.604	0.083	0.083	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.905	0.961	31.631	8.469	8.469	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.910	0.954	31.707	9.370	9.370	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.081	-0.056	33.526	0.311	0.311	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.837	-0.930	33.535	-8.496	-8.496	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.045	-0.012	31.758	-0.292	-0.292	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.003	0.012	31.201	0.373	0.373	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.044	-0.017	29.831	-0.604	-0.604	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.021	0.002	27.900	0.338	0.338	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.882	-0.940	27.458	-11.358	-11.358	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.000	-0.007	22.993	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.928	0.941	23.548	10.902	10.902	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.014	-0.011	17.361	-0.199	-0.199	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.765	-0.853	21.153	-11.099	-11.099	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.902	0.943	17.557	15.373	15.373	0.000	0.000	0.000	0.000
55	A	55	HIS	1	0.839	0.897	20.286	13.455	13.455	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.014	-0.013	20.167	-1.094	-1.094	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.054	0.039	18.447	-0.447	-0.447	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.925	0.959	14.398	18.003	18.003	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.843	-0.907	15.722	-14.845	-14.845	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.031	-0.011	16.149	-1.119	-1.119	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.012	0.007	18.372	0.644	0.644	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.013	-0.005	20.611	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.000	0.011	24.187	0.158	0.158	0.000	0.000	0.000	0.000
64	A	91	CYS	0	-0.062	-0.022	27.199	0.257	0.257	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.018	-0.015	30.279	0.138	0.138	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.077	0.031	33.039	0.229	0.229	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.087	0.026	36.831	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.010	0.004	39.409	0.066	0.066	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.012	-0.013	34.036	0.035	0.035	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.048	0.026	34.363	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.034	0.033	37.503	0.058	0.058	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.900	0.957	37.723	8.260	8.260	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.047	-0.020	32.752	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.016	-0.017	37.367	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.019	-0.008	34.939	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.843	-0.930	39.523	-6.941	-6.941	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.035	-0.039	39.509	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.877	-0.919	41.703	-6.853	-6.853	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.833	0.929	42.018	7.317	7.317	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.008	-0.016	38.953	-0.071	-0.071	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.076	0.035	40.681	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.901	-0.957	38.442	-7.806	-7.806	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.022	-0.004	35.818	-0.186	-0.186	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.001	0.007	37.442	-0.128	-0.128	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.863	0.927	38.713	7.712	7.712	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.007	-0.002	38.619	0.166	0.166	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.017	-0.007	40.771	0.134	0.134	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.060	-0.042	39.926	0.102	0.102	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.839	-0.900	33.805	-9.236	-9.236	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.076	-0.050	34.798	0.331	0.331	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.018	-0.013	33.755	0.089	0.089	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.861	-0.920	32.465	-9.868	-9.868	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.023	-0.041	28.924	0.149	0.149	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.059	-0.020	27.580	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.005	0.017	31.658	0.146	0.146	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.058	-0.017	33.907	0.308	0.308	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.014	0.031	33.527	-0.320	-0.320	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.053	-0.049	32.775	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.049	-0.036	31.092	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.878	-0.929	24.867	-13.012	-13.012	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.007	-0.002	25.458	0.349	0.349	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.075	-0.044	20.516	-1.239	-1.239	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.021	0.020	20.625	0.391	0.391	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.011	-0.022	18.941	-0.604	-0.604	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.055	0.023	16.616	0.311	0.311	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.019	0.008	14.240	0.478	0.478	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.020	-0.021	18.329	-0.159	-0.159	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.005	0.005	20.666	1.275	1.275	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.893	0.973	22.813	13.470	13.470	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.035	0.020	23.574	-0.566	-0.566	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.049	-0.038	25.074	0.542	0.542	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.002	0.006	26.585	-0.256	-0.256	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.018	-0.021	27.063	0.242	0.242	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.047	0.033	30.532	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.067	0.065	33.765	0.048	0.048	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.030	0.017	36.517	0.131	0.131	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.056	-0.002	39.074	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.046	-0.014	37.909	0.161	0.161	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.066	-0.034	36.735	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.009	0.006	40.450	0.205	0.205	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.016	-0.005	43.001	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.829	0.889	41.909	7.328	7.328	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.046	0.032	45.469	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.837	-0.872	47.631	-6.442	-6.442	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.007	-0.059	45.638	-0.118	-0.118	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.061	-0.012	39.966	0.026	0.026	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.032	-0.017	37.667	-0.118	-0.118	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.012	-0.005	42.073	0.172	0.172	0.000	0.000	0.000	0.000
129	A	130	MET	0	0.004	0.009	45.275	-0.046	-0.046	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.019	0.014	46.544	0.099	0.099	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.035	-0.029	40.779	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	133	TRP	0	-0.001	0.006	40.804	0.156	0.156	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.962	-0.986	40.504	-7.522	-7.522	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.826	-0.912	37.573	-8.194	-8.194	0.000	0.000	0.000	0.000
135	A	136	NME	0	-0.083	-0.031	36.069	-0.320	-0.320	0.000	0.000	0.000	0.000

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