FMO DATABASE

FMODB ID: 6G7RZ

Calculation Name: 1B35-D-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B35

Chain ID: D

ChEMBL ID:

UniProt ID: P13418

Base Structure: X-ray

Registration Date: 2025-07-07

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-206170.89416
FMO2-HF: Nuclear repulsion	185869.246003
FMO2-HF: Total energy	-20301.648157
FMO2-MP2: Total energy	-20362.068024

3D Structure Molmil

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(D:1:ALA)

Summations of interaction energy for fragment #1(D: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.
-7.417	-2.969	0.42	-1.903	-2.966	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.218 / q_NPA : 0.056

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].
4	D	2	ALA	0	-0.056	0.091	4.808	0.031	0.215	-0.001	-0.081	-0.101	0.000
5	D	3	SER	0	0.022	-0.064	3.361	-3.522	-1.733	0.031	-0.964	-0.856	0.006
6	D	3	SER	0	-0.030	0.056	3.610	-0.239	-0.092	0.004	-0.046	-0.105	0.000
7	D	4	GLU	0	0.072	-0.137	2.960	-0.843	-0.409	0.045	-0.059	-0.420	0.000
8	D	4	GLU	-1	-0.973	-0.816	2.723	-0.872	-0.111	0.327	-0.441	-0.647	0.000
9	D	5	LEU	0	0.054	-0.121	3.951	-0.103	0.248	0.000	-0.193	-0.157	0.000
10	D	5	LEU	0	-0.068	0.106	3.508	-0.332	-0.160	0.011	0.019	-0.203	-0.001
11	D	6	LYS	0	0.163	-0.064	5.851	0.030	0.030	0.000	0.000	0.000	0.000
12	D	6	LYS	1	0.819	1.064	7.863	-0.196	-0.196	0.000	0.000	0.000	0.000
13	D	7	GLN	0	0.065	-0.127	7.798	-0.051	-0.051	0.000	0.000	0.000	0.000
14	D	7	GLN	0	-0.071	0.101	7.679	-0.015	-0.015	0.000	0.000	0.000	0.000
15	D	8	LEU	0	0.114	-0.084	8.277	0.047	0.047	0.000	0.000	0.000	0.000
16	D	8	LEU	0	-0.114	0.109	8.231	-0.032	-0.032	0.000	0.000	0.000	0.000
17	D	9	GLU	0	0.076	-0.107	9.908	-0.017	-0.017	0.000	0.000	0.000	0.000
18	D	9	GLU	-1	-1.041	-0.875	11.410	-0.129	-0.129	0.000	0.000	0.000	0.000
19	D	10	THR	0	-0.036	-0.083	12.271	-0.012	-0.012	0.000	0.000	0.000	0.000
20	D	10	THR	0	-0.075	0.024	12.917	0.034	0.034	0.000	0.000	0.000	0.000
21	D	11	ASN	0	0.067	-0.066	13.342	0.002	0.002	0.000	0.000	0.000	0.000
22	D	11	ASN	0	-0.089	0.073	12.528	0.009	0.009	0.000	0.000	0.000	0.000
23	D	12	ASN	0	0.093	-0.045	14.167	-0.008	-0.008	0.000	0.000	0.000	0.000
24	D	12	ASN	0	-0.132	0.053	16.182	0.011	0.011	0.000	0.000	0.000	0.000
25	D	13	SER	0	0.074	-0.122	13.151	-0.020	-0.020	0.000	0.000	0.000	0.000
26	D	13	SER	0	-0.024	0.079	15.158	0.002	0.002	0.000	0.000	0.000	0.000
27	D	14	PRO	0	-0.041	-0.084	10.325	0.028	0.028	0.000	0.000	0.000	0.000
28	D	15	SER	0	0.036	0.000	11.277	0.066	0.066	0.000	0.000	0.000	0.000
29	D	15	SER	0	-0.037	0.093	15.320	0.000	0.000	0.000	0.000	0.000	0.000
30	D	16	THR	0	0.029	-0.045	12.741	-0.025	-0.025	0.000	0.000	0.000	0.000
31	D	16	THR	0	-0.037	0.052	11.360	0.045	0.045	0.000	0.000	0.000	0.000
32	D	17	ALA	0	0.069	-0.074	13.696	0.022	0.022	0.000	0.000	0.000	0.000
33	D	17	ALA	0	-0.105	0.062	16.700	0.003	0.003	0.000	0.000	0.000	0.000
34	D	18	LEU	0	0.070	-0.108	17.358	-0.022	-0.022	0.000	0.000	0.000	0.000
35	D	18	LEU	0	-0.076	0.119	21.724	0.000	0.000	0.000	0.000	0.000	0.000
36	D	19	GLY	0	0.004	-0.101	20.670	0.008	0.008	0.000	0.000	0.000	0.000
37	D	20	GLN	0	0.079	-0.008	22.322	0.005	0.005	0.000	0.000	0.000	0.000
38	D	20	GLN	0	-0.062	0.099	22.862	-0.005	-0.005	0.000	0.000	0.000	0.000
39	D	21	ILE	0	0.057	-0.098	24.613	-0.006	-0.006	0.000	0.000	0.000	0.000
40	D	21	ILE	0	-0.051	0.103	28.706	0.000	0.000	0.000	0.000	0.000	0.000
41	D	22	SER	0	0.035	-0.080	26.115	0.009	0.009	0.000	0.000	0.000	0.000
42	D	22	SER	0	-0.013	0.083	26.344	-0.004	-0.004	0.000	0.000	0.000	0.000
43	D	23	GLU	0	0.031	-0.143	27.076	0.002	0.002	0.000	0.000	0.000	0.000
44	D	23	GLU	-1	-0.963	-0.835	31.297	0.021	0.021	0.000	0.000	0.000	0.000
45	D	24	GLY	0	-0.045	-0.104	29.106	0.000	0.000	0.000	0.000	0.000	0.000
46	D	25	LEU	0	0.111	-0.010	24.834	0.009	0.009	0.000	0.000	0.000	0.000
47	D	25	LEU	0	-0.116	0.122	21.506	0.001	0.001	0.000	0.000	0.000	0.000
48	D	26	THR	0	0.018	-0.131	25.475	-0.009	-0.009	0.000	0.000	0.000	0.000
49	D	26	THR	0	-0.016	0.098	26.770	0.001	0.001	0.000	0.000	0.000	0.000
50	D	27	THR	0	-0.047	-0.070	21.602	0.011	0.011	0.000	0.000	0.000	0.000
51	D	27	THR	0	-0.020	0.070	20.099	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	28	LEU	0	0.155	-0.095	22.782	0.002	0.002	0.000	0.000	0.000	0.000
53	D	28	LEU	0	-0.091	0.109	26.790	-0.001	-0.001	0.000	0.000	0.000	0.000
54	D	29	SER	0	0.047	-0.072	25.327	-0.007	-0.007	0.000	0.000	0.000	0.000
55	D	29	SER	0	-0.049	0.058	25.506	0.002	0.002	0.000	0.000	0.000	0.000
56	D	30	HIS	0	0.060	-0.068	20.592	0.005	0.005	0.000	0.000	0.000	0.000
57	D	30	HIS	0	-0.066	0.082	16.058	-0.002	-0.002	0.000	0.000	0.000	0.000
58	D	31	ILE	0	0.047	-0.117	20.468	-0.016	-0.016	0.000	0.000	0.000	0.000
59	D	31	ILE	0	-0.065	0.117	20.360	-0.001	-0.001	0.000	0.000	0.000	0.000
60	D	32	PRO	0	-0.051	-0.108	15.270	0.026	0.026	0.000	0.000	0.000	0.000
61	D	33	VAL	0	0.115	-0.005	15.411	-0.034	-0.034	0.000	0.000	0.000	0.000
62	D	33	VAL	0	-0.058	0.116	14.912	0.000	0.000	0.000	0.000	0.000	0.000
63	D	34	LEU	0	0.084	-0.095	12.939	0.041	0.041	0.000	0.000	0.000	0.000
64	D	34	LEU	0	-0.053	0.127	13.306	0.000	0.000	0.000	0.000	0.000	0.000
65	D	35	GLY	0	0.027	-0.072	11.278	0.043	0.043	0.000	0.000	0.000	0.000
66	D	36	ASN	0	0.063	0.010	10.099	-0.060	-0.060	0.000	0.000	0.000	0.000
67	D	36	ASN	0	-0.157	-0.004	9.171	-0.032	-0.032	0.000	0.000	0.000	0.000
68	D	37	ILE	0	0.133	-0.075	8.358	0.116	0.116	0.000	0.000	0.000	0.000
69	D	37	ILE	0	-0.050	0.107	7.119	-0.032	-0.032	0.000	0.000	0.000	0.000
70	D	38	PHE	0	-0.009	-0.129	4.420	0.717	0.744	-0.002	-0.004	-0.022	0.000
71	D	38	PHE	0	-0.036	0.128	3.309	-0.323	-0.065	0.010	-0.068	-0.201	0.000
72	D	39	SER	0	0.031	-0.088	4.296	-0.150	-0.026	-0.002	-0.017	-0.106	0.000
73	D	39	SER	0	-0.070	0.065	8.349	-0.039	-0.039	0.000	0.000	0.000	0.000
74	D	40	THR	0	0.015	-0.093	6.388	-0.326	-0.326	0.000	0.000	0.000	0.000
75	D	40	THR	0	-0.030	0.085	7.929	-0.194	-0.194	0.000	0.000	0.000	0.000
76	D	41	PRO	0	0.000	-0.088	4.148	1.264	1.416	-0.001	-0.042	-0.109	0.000
77	D	42	ALA	0	0.148	0.013	4.857	-1.244	-1.195	-0.002	-0.007	-0.039	0.000
78	D	42	ALA	0	-0.066	0.097	5.892	0.059	0.059	0.000	0.000	0.000	0.000
79	D	43	TRP	0	0.038	-0.085	6.884	-0.306	-0.306	0.000	0.000	0.000	0.000
80	D	43	TRP	0	-0.036	0.087	6.644	0.058	0.058	0.000	0.000	0.000	0.000
81	D	44	ILE	0	0.040	-0.114	9.245	-0.289	-0.289	0.000	0.000	0.000	0.000
82	D	44	ILE	0	-0.109	0.108	9.142	-0.021	-0.021	0.000	0.000	0.000	0.000
83	D	45	SER	0	0.021	-0.078	11.248	0.106	0.106	0.000	0.000	0.000	0.000
84	D	45	SER	0	-0.058	0.048	12.099	-0.039	-0.039	0.000	0.000	0.000	0.000
85	D	46	ALA	0	0.155	-0.082	13.745	-0.060	-0.060	0.000	0.000	0.000	0.000
86	D	46	ALA	0	-0.064	0.119	18.133	-0.007	-0.007	0.000	0.000	0.000	0.000
87	D	47	LYS	0	0.057	-0.091	16.187	-0.060	-0.060	0.000	0.000	0.000	0.000
88	D	47	LYS	1	0.879	1.066	13.923	-0.714	-0.714	0.000	0.000	0.000	0.000
89	D	48	ALA	0	0.126	-0.066	17.868	-0.003	-0.003	0.000	0.000	0.000	0.000
90	D	48	ALA	0	-0.064	0.091	21.476	-0.004	-0.004	0.000	0.000	0.000	0.000
91	D	49	ALA	0	0.112	-0.103	18.239	-0.033	-0.033	0.000	0.000	0.000	0.000
92	D	49	ALA	0	-0.099	0.096	17.388	0.004	0.004	0.000	0.000	0.000	0.000
93	D	50	ASP	0	0.039	-0.136	15.005	-0.072	-0.072	0.000	0.000	0.000	0.000
94	D	50	ASP	-1	-0.944	-0.825	13.335	0.594	0.594	0.000	0.000	0.000	0.000
95	D	51	LEU	0	0.103	-0.104	15.885	-0.044	-0.044	0.000	0.000	0.000	0.000
96	D	51	LEU	0	-0.078	0.120	17.696	-0.003	-0.003	0.000	0.000	0.000	0.000
97	D	52	ALA	0	0.123	-0.058	18.500	-0.035	-0.035	0.000	0.000	0.000	0.000
98	D	52	ALA	0	-0.073	0.089	20.252	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	53	LYS	0	0.050	-0.102	16.325	-0.029	-0.029	0.000	0.000	0.000	0.000
100	D	53	LYS	1	0.904	1.058	14.322	-0.092	-0.092	0.000	0.000	0.000	0.000
101	D	54	LEU	0	0.083	-0.086	15.993	-0.059	-0.059	0.000	0.000	0.000	0.000
102	D	54	LEU	0	-0.104	0.107	14.774	0.008	0.008	0.000	0.000	0.000	0.000
103	D	55	PHE	0	0.014	-0.109	16.854	-0.036	-0.036	0.000	0.000	0.000	0.000
104	D	55	PHE	0	-0.150	0.064	20.350	0.002	0.002	0.000	0.000	0.000	0.000
105	D	56	GLY	0	0.029	-0.096	19.081	-0.010	-0.010	0.000	0.000	0.000	0.000
106	D	57	PHE	0	-0.067	-0.015	20.044	-0.021	-0.021	0.000	0.000	0.000	0.000
107	D	57	PHE	0	-0.021	-0.002	22.024	0.003	0.003	0.000	0.000	0.000	0.000

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